N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide

C22H25Cl2NO2 — CID 142441199

IUPACN-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOCC(=O)N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C22H25Cl2NO2/c1-2-8-27-13-18(26)25-20(16-6-4-3-5-7-16)19-17-9-15-10-21(23,12-17)14-22(19,24)11-15/h1,3-7,15,17,19-20H,8-14H2,(H,25,26)/t15-,17+,19-,20+,21+,22+/m1/s1
InChIKeyDQBFTLZVPMMFQW-LKTUSTNOSA-N
MW406.35 g/mol
LogP4.29
Rot. Bonds6

About N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide

N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide (PubChem CID 142441199) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide.

Molecular Properties

Compound NameN-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
PubChem CID142441199
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC NameN-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOCC(=O)N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C22H25Cl2NO2/c1-2-8-27-13-18(26)25-20(16-6-4-3-5-7-16)19-17-9-15-10-21(23,12-17)14-22(19,24)11-15/h1,3-7,15,17,19-20H,8-14H2,(H,25,26)/t15-,17+,19-,20+,21+,22+/m1/s1
InChIKeyDQBFTLZVPMMFQW-LKTUSTNOSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
CID 175009678
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
CID 142441727
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
(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
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
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
(1S,2R,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-1,5-dichloroadamantane
CID 146620195
(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
CID 175451297
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
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide?
The IUPAC name of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide (CID 142441199) is N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide.
What is the SMILES notation for N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide?
The canonical SMILES for N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide is C#CCOCC(=O)N[C@@H](c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3.
What is the InChIKey of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide?
The InChIKey is DQBFTLZVPMMFQW-LKTUSTNOSA-N. The full InChI is InChI=1S/C22H25Cl2NO2/c1-2-8-27-13-18(26)25-20(16-6-4-3-5-7-16)19-17-9-15-10-21(23,12-17)14-22(19,24)11-15/h1,3-7,15,17,19-20H,8-14H2,(H,25,26)/t15-,17+,19-,20+,21+,22+/m1/s1.
What are the key properties of N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide?
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide has a molecular weight of 406.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide is sourced from PubChem (CID 142441199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).