(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone

C24H30N4O3 — CID 16613193

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c29-24(27-14-6-13-25(17-18-27)19-20-7-2-1-3-8-20)21-11-15-26(16-12-21)22-9-4-5-10-23(22)28(30)31/h1-5,7-10,21H,6,11-19H2
InChIKeyWNGQWSANLDUMDV-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.55
Rot. Bonds5

About (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone (PubChem CID 16613193) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
PubChem CID16613193
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c29-24(27-14-6-13-25(17-18-27)19-20-7-2-1-3-8-20)21-11-15-26(16-12-21)22-9-4-5-10-23(22)28(30)31/h1-5,7-10,21H,6,11-19H2
InChIKeyWNGQWSANLDUMDV-UHFFFAOYSA-N
XLogP3.55
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613256
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
CID 31946304
(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 30828730
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone (CID 16613193) is (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
The InChIKey is WNGQWSANLDUMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-24(27-14-6-13-25(17-18-27)19-20-7-2-1-3-8-20)21-11-15-26(16-12-21)22-9-4-5-10-23(22)28(30)31/h1-5,7-10,21H,6,11-19H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 16613193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).