(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide

C19H31ClN2O3 — CID 98405450

IUPAC(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
SMILESCC(C)OCCCNC(=O)CNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H31ClN2O3/c1-13(2)25-5-3-4-21-16(23)11-22-17(24)18-7-14-6-15(8-18)10-19(20,9-14)12-18/h13-15H,3-12H2,1-2H3,(H,21,23)(H,22,24)/t14-,15-,18?,19?/m1/s1
InChIKeyJFIYXLBLYYNURD-QAQJPARQSA-N
MW370.92 g/mol
LogP2.61
Rot. Bonds8

About (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide

(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide (PubChem CID 98405450) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
PubChem CID98405450
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
SMILESCC(C)OCCCNC(=O)CNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H31ClN2O3/c1-13(2)25-5-3-4-21-16(23)11-22-17(24)18-7-14-6-15(8-18)10-19(20,9-14)12-18/h13-15H,3-12H2,1-2H3,(H,21,23)(H,22,24)/t14-,15-,18?,19?/m1/s1
InChIKeyJFIYXLBLYYNURD-QAQJPARQSA-N
XLogP2.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 23350542
(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
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 9404995
(5S,7S)-3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 98643763
3-chloro-N-(3-phenylsulfanylpropyl)adamantane-1-carboxamide
CID 42892651
2-(oxetan-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 84575429
N-(3-propan-2-yloxypropyl)-2-(prop-2-ynylamino)acetamide
CID 112722354
(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

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide (CID 98405450) is (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide is CC(C)OCCCNC(=O)CNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide?
The InChIKey is JFIYXLBLYYNURD-QAQJPARQSA-N. The full InChI is InChI=1S/C19H31ClN2O3/c1-13(2)25-5-3-4-21-16(23)11-22-17(24)18-7-14-6-15(8-18)10-19(20,9-14)12-18/h13-15H,3-12H2,1-2H3,(H,21,23)(H,22,24)/t14-,15-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide has a molecular weight of 370.92 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98405450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).