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

C17H26ClN3O3 — CID 23350801

IUPAC(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
SMILESCN(C)C(=O)CNC(=O)CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H26ClN3O3/c1-21(2)14(23)9-19-13(22)8-20-15(24)16-4-11-3-12(5-16)7-17(18,6-11)10-16/h11-12H,3-10H2,1-2H3,(H,19,22)(H,20,24)/t11-,12-,16?,17?/m0/s1
InChIKeyVHFQXVHRJAQBTK-MQAIEQDTSA-N
MW355.87 g/mol
LogP0.88
Rot. Bonds5

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

(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 23350801) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID23350801
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
SMILESCN(C)C(=O)CNC(=O)CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H26ClN3O3/c1-21(2)14(23)9-19-13(22)8-20-15(24)16-4-11-3-12(5-16)7-17(18,6-11)10-16/h11-12H,3-10H2,1-2H3,(H,19,22)(H,20,24)/t11-,12-,16?,17?/m0/s1
InChIKeyVHFQXVHRJAQBTK-MQAIEQDTSA-N
XLogP0.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 23350542
(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
CID 98405450
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
3-chloro-N-(2-oxo-2-piperidin-1-ylethyl)adamantane-1-carboxamide
CID 17410513
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 7600751
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 9404995
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18118534

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide (CID 23350801) is (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide is CN(C)C(=O)CNC(=O)CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is VHFQXVHRJAQBTK-MQAIEQDTSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-21(2)14(23)9-19-13(22)8-20-15(24)16-4-11-3-12(5-16)7-17(18,6-11)10-16/h11-12H,3-10H2,1-2H3,(H,19,22)(H,20,24)/t11-,12-,16?,17?/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?
(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 355.87 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 23350801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).