N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide

C13H19N3O2 — CID 68992823

IUPACN-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccccc2O)CC1
InChIInChI=1S/C13H19N3O2/c1-15-7-4-8-16(10-9-15)13(18)14-11-5-2-3-6-12(11)17/h2-3,5-6,17H,4,7-10H2,1H3,(H,14,18)
InChIKeyNFZSAHIEOXOKSP-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.56
Rot. Bonds1

About N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide

N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 68992823) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID68992823
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccccc2O)CC1
InChIInChI=1S/C13H19N3O2/c1-15-7-4-8-16(10-9-15)13(18)14-11-5-2-3-6-12(11)17/h2-3,5-6,17H,4,7-10H2,1H3,(H,14,18)
InChIKeyNFZSAHIEOXOKSP-UHFFFAOYSA-N
XLogP1.56
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
N-(2-hydroxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108871577
N-(3-hydroxy-2-methylphenyl)piperidine-1-carboxamide
CID 79155888
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
4-benzhydryl-N-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 108871381
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
N-(4-methoxyquinolin-8-yl)-4-methyl-1,4-diazepane-1-carboxamide
CID 84597397
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide
CID 23370068
N-(2-acetylphenyl)pyrrolidine-1-carboxamide
CID 112724111
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
N-(1H-indol-3-yl)-4-methylpiperazine-1-carboxamide
CID 7615909

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide (CID 68992823) is N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2ccccc2O)CC1.
What is the InChIKey of N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is NFZSAHIEOXOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-7-4-8-16(10-9-15)13(18)14-11-5-2-3-6-12(11)17/h2-3,5-6,17H,4,7-10H2,1H3,(H,14,18).
What are the key properties of N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 68992823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).