5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

C29H34N4O2 — CID 1067045

IUPAC5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCCc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCc3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O2/c1-2-22-12-9-13-24(20-22)31-29(35)32-25-14-15-27(33-18-7-4-8-19-33)26(21-25)28(34)30-17-16-23-10-5-3-6-11-23/h3,5-6,9-15,20-21H,2,4,7-8,16-19H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyWLRYVASSXQBDBQ-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.86
Rot. Bonds8

About 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (PubChem CID 1067045) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
PubChem CID1067045
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCCc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCc3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O2/c1-2-22-12-9-13-24(20-22)31-29(35)32-25-14-15-27(33-18-7-4-8-19-33)26(21-25)28(34)30-17-16-23-10-5-3-6-11-23/h3,5-6,9-15,20-21H,2,4,7-8,16-19H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyWLRYVASSXQBDBQ-UHFFFAOYSA-N
XLogP5.86
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065454
5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661823
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
1-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1065465
5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3259477
5-[(3-fluorophenyl)carbamoylamino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 4579577
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063328

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (CID 1067045) is 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is CCc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCc3ccccc3)c2)c1.
What is the InChIKey of 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The InChIKey is WLRYVASSXQBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-2-22-12-9-13-24(20-22)31-29(35)32-25-14-15-27(33-18-7-4-8-19-33)26(21-25)28(34)30-17-16-23-10-5-3-6-11-23/h3,5-6,9-15,20-21H,2,4,7-8,16-19H2,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide has a molecular weight of 470.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1067045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).