4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

C22H33N5O4 — CID 35919851

IUPAC4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H33N5O4/c1-17(2)23-22(29)18-7-8-19(20(15-18)27(30)31)25-13-11-24(12-14-25)16-21(28)26-9-5-3-4-6-10-26/h7-8,15,17H,3-6,9-14,16H2,1-2H3,(H,23,29)
InChIKeyHGJKYNBDKBPMMT-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.26
Rot. Bonds6

About 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 35919851) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID35919851
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H33N5O4/c1-17(2)23-22(29)18-7-8-19(20(15-18)27(30)31)25-13-11-24(12-14-25)16-21(28)26-9-5-3-4-6-10-26/h7-8,15,17H,3-6,9-14,16H2,1-2H3,(H,23,29)
InChIKeyHGJKYNBDKBPMMT-UHFFFAOYSA-N
XLogP2.26
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
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CID 7922673
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 35919851) is 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is HGJKYNBDKBPMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-17(2)23-22(29)18-7-8-19(20(15-18)27(30)31)25-13-11-24(12-14-25)16-21(28)26-9-5-3-4-6-10-26/h7-8,15,17H,3-6,9-14,16H2,1-2H3,(H,23,29).
What are the key properties of 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 35919851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).