2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide

C29H31N5O4 — CID 42757368

IUPAC2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC2CC2)c1
InChIInChI=1S/C29H31N5O4/c35-28(30-22-6-7-22)26-19-24(32-29(36)31-23-8-11-25(12-9-23)34(37)38)10-13-27(26)33-16-14-21(15-17-33)18-20-4-2-1-3-5-20/h1-5,8-13,19,21-22H,6-7,14-18H2,(H,30,35)(H2,31,32,36)
InChIKeyRBKIUWXSJWEDHG-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.59
Rot. Bonds8

About 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide

2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide (PubChem CID 42757368) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
PubChem CID42757368
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC2CC2)c1
InChIInChI=1S/C29H31N5O4/c35-28(30-22-6-7-22)26-19-24(32-29(36)31-23-8-11-25(12-9-23)34(37)38)10-13-27(26)33-16-14-21(15-17-33)18-20-4-2-1-3-5-20/h1-5,8-13,19,21-22H,6-7,14-18H2,(H,30,35)(H2,31,32,36)
InChIKeyRBKIUWXSJWEDHG-UHFFFAOYSA-N
XLogP5.59
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
CID 3609597
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4217425
2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-(decanoylamino)benzamide
CID 4012959
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1054200
2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
CID 4238779
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263
2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide
CID 42751524
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
CID 42659015
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)-5-[(2-methoxyphenyl)carbamoylamino]benzamide
CID 3893161
2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide
CID 4691013
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)benzamide
CID 3987638

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide (CID 42757368) is 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC2CC2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide?
The InChIKey is RBKIUWXSJWEDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c35-28(30-22-6-7-22)26-19-24(32-29(36)31-23-8-11-25(12-9-23)34(37)38)10-13-27(26)33-16-14-21(15-17-33)18-20-4-2-1-3-5-20/h1-5,8-13,19,21-22H,6-7,14-18H2,(H,30,35)(H2,31,32,36).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide?
2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide has a molecular weight of 513.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide is sourced from PubChem (CID 42757368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).