3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide

C22H28ClN3O3 — CID 42944694

IUPAC3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCCNC(=O)c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C22H28ClN3O3/c1-14(27)26-22-11-15-8-16(12-22)10-21(9-15,13-22)20(29)25-7-6-24-19(28)17-2-4-18(23)5-3-17/h2-5,15-16H,6-13H2,1H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyFWXKCFINZJJACS-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.66
Rot. Bonds6

About 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide

3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide (PubChem CID 42944694) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
PubChem CID42944694
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCCNC(=O)c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C22H28ClN3O3/c1-14(27)26-22-11-15-8-16(12-22)10-21(9-15,13-22)20(29)25-7-6-24-19(28)17-2-4-18(23)5-3-17/h2-5,15-16H,6-13H2,1H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyFWXKCFINZJJACS-UHFFFAOYSA-N
XLogP2.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46199851
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29246551
3-acetamido-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 17480900
3-acetamido-N-[2-(3-methoxyphenoxy)ethyl]adamantane-1-carboxamide
CID 16765908
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
N-[2-(1-adamantyl)ethyl]-4-chlorobenzamide
CID 2918721
(5S,7R)-3-acetamido-N-[3-(benzimidazol-1-yl)propyl]adamantane-1-carboxamide
CID 27786498
(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
CID 98408155
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide (CID 42944694) is 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide is CC(=O)NC12CC3CC(C1)CC(C(=O)NCCNC(=O)c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide?
The InChIKey is FWXKCFINZJJACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-14(27)26-22-11-15-8-16(12-22)10-21(9-15,13-22)20(29)25-7-6-24-19(28)17-2-4-18(23)5-3-17/h2-5,15-16H,6-13H2,1H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide?
3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 42944694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).