N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

C16H17N3O — CID 91902357

IUPACN-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1ccc2ccccc2c1)C1=NCCCCN1
InChIInChI=1S/C16H17N3O/c20-16(15-17-9-3-4-10-18-15)19-14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11H,3-4,9-10H2,(H,17,18)(H,19,20)
InChIKeyXPJROUCOQPSBKV-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.56
Rot. Bonds2

About N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902357) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902357
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC NameN-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1ccc2ccccc2c1)C1=NCCCCN1
InChIInChI=1S/C16H17N3O/c20-16(15-17-9-3-4-10-18-15)19-14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11H,3-4,9-10H2,(H,17,18)(H,19,20)
InChIKeyXPJROUCOQPSBKV-UHFFFAOYSA-N
XLogP2.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphthalen-2-yl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901954
N-(4-iodophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902340
N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902044
3-(1,4,5,6-tetrahydropyrimidine-2-carbonylamino)benzoic acid
CID 91902040
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902407
N-(3-acetamidophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 540732
N-(3-fluorophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91900795
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-(4-butylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902026
5-(4,5-dihydro-1H-imidazole-2-carbonylamino)-2-hydroxybenzoic acid
CID 91901926
N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 140508314
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902357) is N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(Nc1ccc2ccccc2c1)C1=NCCCCN1.
What is the InChIKey of N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is XPJROUCOQPSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-16(15-17-9-3-4-10-18-15)19-14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11H,3-4,9-10H2,(H,17,18)(H,19,20).
What are the key properties of N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).