acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine

C48H73Cl2N3O6 — CID 161473099

IUPACacetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
SMILESCC(=O)N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.CC(=O)OC(C)=O.CCN(CC)CC.N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.[2H]CC
InChIInChI=1S/C19H24ClNO2.C17H22ClNO.C6H15N.C4H6O3.C2H6/c1-12(22)21-17(14-5-3-2-4-6-14)16-15-7-13-8-18(20,10-15)11-19(16,23)9-13;18-16-7-11-6-13(9-16)14(17(20,8-11)10-16)15(19)12-4-2-1-3-5-12;1-4-7(5-2)6-3;1-3(5)7-4(2)6;1-2/h2-6,13,15-17,23H,7-11H2,1H3,(H,21,22);1-5,11,13-15,20H,6-10,19H2;4-6H2,1-3H3;1-2H3;1-2H3/t13-,15?,16+,17-,18-,19-;11-,13?,14+,15-,16-,17-;;;/m00.../s1/i;;;;1D
InChIKeyWDIRTJGVBOYRFH-VVKSCHOOSA-N
MW860.04 g/mol
LogP9.12
Rot. Bonds8

About acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine

acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine (PubChem CID 161473099) has the molecular formula C48H73Cl2N3O6 and a molecular weight of 860.04 g/mol. Its IUPAC name is acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine.

Molecular Properties

Compound Nameacetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
PubChem CID161473099
Molecular FormulaC48H73Cl2N3O6
Molecular Weight860.04 g/mol
Exact Mass858.49
IUPAC Nameacetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
SMILESCC(=O)N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.CC(=O)OC(C)=O.CCN(CC)CC.N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.[2H]CC
InChIInChI=1S/C19H24ClNO2.C17H22ClNO.C6H15N.C4H6O3.C2H6/c1-12(22)21-17(14-5-3-2-4-6-14)16-15-7-13-8-18(20,10-15)11-19(16,23)9-13;18-16-7-11-6-13(9-16)14(17(20,8-11)10-16)15(19)12-4-2-1-3-5-12;1-4-7(5-2)6-3;1-3(5)7-4(2)6;1-2/h2-6,13,15-17,23H,7-11H2,1H3,(H,21,22);1-5,11,13-15,20H,6-10,19H2;4-6H2,1-3H3;1-2H3;1-2H3/t13-,15?,16+,17-,18-,19-;11-,13?,14+,15-,16-,17-;;;/m00.../s1/i;;;;1D
InChIKeyWDIRTJGVBOYRFH-VVKSCHOOSA-N
XLogP9.12
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.04
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine with MolForge

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Related Compounds

N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
CID 157247670
[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
CID 175009678
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
CID 142441199

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine?
The IUPAC name of acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine (CID 161473099) is acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine.
What is the SMILES notation for acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine?
The canonical SMILES for acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine is CC(=O)N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.CC(=O)OC(C)=O.CCN(CC)CC.N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.[2H]CC.
What is the InChIKey of acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine?
The InChIKey is WDIRTJGVBOYRFH-VVKSCHOOSA-N. The full InChI is InChI=1S/C19H24ClNO2.C17H22ClNO.C6H15N.C4H6O3.C2H6/c1-12(22)21-17(14-5-3-2-4-6-14)16-15-7-13-8-18(20,10-15)11-19(16,23)9-13;18-16-7-11-6-13(9-16)14(17(20,8-11)10-16)15(19)12-4-2-1-3-5-12;1-4-7(5-2)6-3;1-3(5)7-4(2)6;1-2/h2-6,13,15-17,23H,7-11H2,1H3,(H,21,22);1-5,11,13-15,20H,6-10,19H2;4-6H2,1-3H3;1-2H3;1-2H3/t13-,15?,16+,17-,18-,19-;11-,13?,14+,15-,16-,17-;;;/m00.../s1/i;;;;1D.
What are the key properties of acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine?
acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine has a molecular weight of 860.04 g/mol, XLogP of 9.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine is sourced from PubChem (CID 161473099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).