N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

C18H21BrN4O — CID 23993903

IUPACN-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21BrN4O/c19-16-6-1-2-7-17(16)21-18(24)23-10-4-9-22(11-12-23)14-15-5-3-8-20-13-15/h1-3,5-8,13H,4,9-12,14H2,(H,21,24)
InChIKeyVNTNEMGXOOEHJH-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.58
Rot. Bonds3

About N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 23993903) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID23993903
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC NameN-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21BrN4O/c19-16-6-1-2-7-17(16)21-18(24)23-10-4-9-22(11-12-23)14-15-5-3-8-20-13-15/h1-3,5-8,13H,4,9-12,14H2,(H,21,24)
InChIKeyVNTNEMGXOOEHJH-UHFFFAOYSA-N
XLogP3.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108531
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
N-(3,4-difluorophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108549
N-(2-bromophenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 17217595
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47139414
N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108510
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
N-(4-butylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149102
N-(1-methyl-6-oxo-3-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 75462280

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide (CID 23993903) is N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1Br)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VNTNEMGXOOEHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c19-16-6-1-2-7-17(16)21-18(24)23-10-4-9-22(11-12-23)14-15-5-3-8-20-13-15/h1-3,5-8,13H,4,9-12,14H2,(H,21,24).
What are the key properties of N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23993903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).