(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide

C20H31ClN2O2 — CID 23350542

IUPAC(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NC1CCCCCC1
InChIInChI=1S/C20H31ClN2O2/c21-20-10-14-7-15(11-20)9-19(8-14,13-20)18(25)22-12-17(24)23-16-5-3-1-2-4-6-16/h14-16H,1-13H2,(H,22,25)(H,23,24)/t14-,15-,19?,20?/m0/s1
InChIKeyWXKMGYQBMJJFDX-XSYNCLLFSA-N
MW366.93 g/mol
LogP3.52
Rot. Bonds4

About (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide

(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 23350542) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
PubChem CID23350542
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NC1CCCCCC1
InChIInChI=1S/C20H31ClN2O2/c21-20-10-14-7-15(11-20)9-19(8-14,13-20)18(25)22-12-17(24)23-16-5-3-1-2-4-6-16/h14-16H,1-13H2,(H,22,25)(H,23,24)/t14-,15-,19?,20?/m0/s1
InChIKeyWXKMGYQBMJJFDX-XSYNCLLFSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
3-chloro-N-(2-oxo-2-piperidin-1-ylethyl)adamantane-1-carboxamide
CID 17410513
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 23350801
N-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18106489
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
CID 98405450
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 9404995
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 7600751

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide (CID 23350542) is (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NC1CCCCCC1.
What is the InChIKey of (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is WXKMGYQBMJJFDX-XSYNCLLFSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c21-20-10-14-7-15(11-20)9-19(8-14,13-20)18(25)22-12-17(24)23-16-5-3-1-2-4-6-16/h14-16H,1-13H2,(H,22,25)(H,23,24)/t14-,15-,19?,20?/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide?
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 366.93 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 23350542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).