2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide

C33H41N3O3 — CID 4545096

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C33H41N3O3/c1-4-5-21-39-29-14-11-27(12-15-29)32(37)35-28-13-16-31(30(23-28)33(38)34-24(2)3)36-19-17-26(18-20-36)22-25-9-7-6-8-10-25/h6-16,23-24,26H,4-5,17-22H2,1-3H3,(H,34,38)(H,35,37)
InChIKeySFDZKNTUCHKTHI-UHFFFAOYSA-N
MW527.71 g/mol
LogP6.72
Rot. Bonds11

About 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide (PubChem CID 4545096) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
PubChem CID4545096
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C33H41N3O3/c1-4-5-21-39-29-14-11-27(12-15-29)32(37)35-28-13-16-31(30(23-28)33(38)34-24(2)3)36-19-17-26(18-20-36)22-25-9-7-6-8-10-25/h6-16,23-24,26H,4-5,17-22H2,1-3H3,(H,34,38)(H,35,37)
InChIKeySFDZKNTUCHKTHI-UHFFFAOYSA-N
XLogP6.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 3371890
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4217425
2-(4-benzylpiperidin-1-yl)-5-[(3-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 5032503
2-(4-benzylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 3408766
2-(4-benzylpiperidin-1-yl)-5-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 42751698
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 4014189
5-[(4-butoxybenzoyl)amino]-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 4313980
2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4589733
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide (CID 4545096) is 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC(C)C)c2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide?
The InChIKey is SFDZKNTUCHKTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-4-5-21-39-29-14-11-27(12-15-29)32(37)35-28-13-16-31(30(23-28)33(38)34-24(2)3)36-19-17-26(18-20-36)22-25-9-7-6-8-10-25/h6-16,23-24,26H,4-5,17-22H2,1-3H3,(H,34,38)(H,35,37).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide?
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide has a molecular weight of 527.71 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4545096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).