N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide

C21H30N2O — CID 119408280

IUPACN-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NCCCN)(C4)C2)C3)cc1
InChIInChI=1S/C21H30N2O/c1-15-3-5-18(6-4-15)20-10-16-9-17(11-20)13-21(12-16,14-20)19(24)23-8-2-7-22/h3-6,16-17H,2,7-14,22H2,1H3,(H,23,24)
InChIKeyMNZSLVPMEIDFRY-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.30
Rot. Bonds5

About N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide

N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 119408280) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID119408280
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)NCCCN)(C4)C2)C3)cc1
InChIInChI=1S/C21H30N2O/c1-15-3-5-18(6-4-15)20-10-16-9-17(11-20)13-21(12-16,14-20)19(24)23-8-2-7-22/h3-6,16-17H,2,7-14,22H2,1H3,(H,23,24)
InChIKeyMNZSLVPMEIDFRY-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 55368467
N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 166222098
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid
CID 91010967
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 119408280) is N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)NCCCN)(C4)C2)C3)cc1.
What is the InChIKey of N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is MNZSLVPMEIDFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15-3-5-18(6-4-15)20-10-16-9-17(11-20)13-21(12-16,14-20)19(24)23-8-2-7-22/h3-6,16-17H,2,7-14,22H2,1H3,(H,23,24).
What are the key properties of N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 326.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 119408280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).