N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide

C21H27N3O3 — CID 18107557

IUPACN-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27N3O3/c1-13(25)22-12-14-2-4-18(5-3-14)19(26)23-24-20(27)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-12H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyKXPFJAGVIWFVTP-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.30
Rot. Bonds4

About N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide

N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide (PubChem CID 18107557) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
PubChem CID18107557
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27N3O3/c1-13(25)22-12-14-2-4-18(5-3-14)19(26)23-24-20(27)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-12H2,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyKXPFJAGVIWFVTP-UHFFFAOYSA-N
XLogP2.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 39964423
N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride
CID 119501131
N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 39048961
N'-(tricyclo[4.3.1.13,8]undecane-1-carbonyl)pyridine-4-carbohydrazide chloride
CID 21235376
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532
N-[4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutyl]adamantane-1-carboxamide
CID 9020837
N-[[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 37018670
N-[[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 47729435
N-[[4-(2-phenylpropylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 46612410
N-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 7978653
N-[[4-(piperidin-4-ylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 119387048
N'-(3-hydroxybenzoyl)adamantane-1-carbohydrazide
CID 3146003

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide (CID 18107557) is N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide?
The InChIKey is KXPFJAGVIWFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13(25)22-12-14-2-4-18(5-3-14)19(26)23-24-20(27)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-12H2,1H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide?
N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 18107557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).