[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium

C21H30ClN2O+ — CID 9334846

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29ClN2O/c1-13(18-3-5-19(22)6-4-18)23-14(2)20(25)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17,23H,7-12H2,1-2H3,(H,24,25)/p+1/t13-,14+,15?,16?,17?,21?/m1/s1
InChIKeyAZMYNWXTITVXMZ-QZWKJPRYSA-O
MW361.94 g/mol
LogP3.44
Rot. Bonds5

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 9334846) has the molecular formula C21H30ClN2O+ and a molecular weight of 361.94 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID9334846
Molecular FormulaC21H30ClN2O+
Molecular Weight361.94 g/mol
Exact Mass361.20
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29ClN2O/c1-13(18-3-5-19(22)6-4-18)23-14(2)20(25)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17,23H,7-12H2,1-2H3,(H,24,25)/p+1/t13-,14+,15?,16?,17?,21?/m1/s1
InChIKeyAZMYNWXTITVXMZ-QZWKJPRYSA-O
XLogP3.44
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]azanium
CID 8635750
N-(1-adamantyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9335484
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]azanium
CID 9334887
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9348784
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921741
[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8637164
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9451661
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-2-(4-fluorophenyl)-2-methoxyacetamide
CID 43902743
[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376217
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 8646258

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium (CID 9334846) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium is C[C@H]([NH2+][C@H](C)c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is AZMYNWXTITVXMZ-QZWKJPRYSA-O. The full InChI is InChI=1S/C21H29ClN2O/c1-13(18-3-5-19(22)6-4-18)23-14(2)20(25)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17,23H,7-12H2,1-2H3,(H,24,25)/p+1/t13-,14+,15?,16?,17?,21?/m1/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 361.94 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9334846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).