N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide

C14H19N3O3 — CID 122558265

IUPACN-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CN(C(=O)NCc2cccc(CO)c2)CCCN1
InChIInChI=1S/C14H19N3O3/c18-10-12-4-1-3-11(7-12)8-16-14(20)17-6-2-5-15-13(19)9-17/h1,3-4,7,18H,2,5-6,8-10H2,(H,15,19)(H,16,20)
InChIKeyLADNNWXJSCQPRR-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.21
Rot. Bonds3

About N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide

N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 122558265) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID122558265
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CN(C(=O)NCc2cccc(CO)c2)CCCN1
InChIInChI=1S/C14H19N3O3/c18-10-12-4-1-3-11(7-12)8-16-14(20)17-6-2-5-15-13(19)9-17/h1,3-4,7,18H,2,5-6,8-10H2,(H,15,19)(H,16,20)
InChIKeyLADNNWXJSCQPRR-UHFFFAOYSA-N
XLogP0.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-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

N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 125443942
3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 119064997
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
N-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 126453267
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
N-benzyl-4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carboxamide
CID 110201725

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide (CID 122558265) is N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide is O=C1CN(C(=O)NCc2cccc(CO)c2)CCCN1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is LADNNWXJSCQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-10-12-4-1-3-11(7-12)8-16-14(20)17-6-2-5-15-13(19)9-17/h1,3-4,7,18H,2,5-6,8-10H2,(H,15,19)(H,16,20).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122558265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).