N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide

C28H34N2O2 — CID 9398026

IUPACN-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O2/c31-25(30-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24)12-7-13-29-27(32)28-17-20-14-21(18-28)16-22(15-20)19-28/h1-6,8-11,20-22,26H,7,12-19H2,(H,29,32)(H,30,31)
InChIKeyPOZCUGRAYHQBDS-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.01
Rot. Bonds8

About N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide

N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 9398026) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
PubChem CID9398026
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC NameN-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O2/c31-25(30-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24)12-7-13-29-27(32)28-17-20-14-21(18-28)16-22(15-20)19-28/h1-6,8-11,20-22,26H,7,12-19H2,(H,29,32)(H,30,31)
InChIKeyPOZCUGRAYHQBDS-UHFFFAOYSA-N
XLogP5.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-[[phenyl(thiophen-2-yl)methyl]amino]butyl]adamantane-1-carboxamide
CID 24682641
N-[3-[[cyclopropyl(phenyl)methyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51295981
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51308768
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
CID 9369048
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949
N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
N-[4-oxo-4-[2-(pyridine-2-carbonyl)hydrazinyl]butyl]adamantane-1-carboxamide
CID 9401958
N-[(R)-[4-(hydroxycarbamoyl)phenyl]-phenylmethyl]adamantane-1-carboxamide
CID 87384200
N-[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 42883960
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
N-[4-[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
CID 24505107

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide (CID 9398026) is N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide is O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is POZCUGRAYHQBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c31-25(30-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24)12-7-13-29-27(32)28-17-20-14-21(18-28)16-22(15-20)19-28/h1-6,8-11,20-22,26H,7,12-19H2,(H,29,32)(H,30,31).
What are the key properties of N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide?
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 430.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 9398026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).