5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

C27H31N5O2 — CID 1065226

IUPAC5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c2)c1C
InChIInChI=1S/C27H31N5O2/c1-19-8-6-10-24(20(19)2)31-27(34)30-22-11-12-25(32-14-4-3-5-15-32)23(16-22)26(33)29-18-21-9-7-13-28-17-21/h6-13,16-17H,3-5,14-15,18H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyROYJRSXHBDTWBK-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.26
Rot. Bonds6

About 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide

5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1065226) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1065226
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c2)c1C
InChIInChI=1S/C27H31N5O2/c1-19-8-6-10-24(20(19)2)31-27(34)30-22-11-12-25(32-14-4-3-5-15-32)23(16-22)26(33)29-18-21-9-7-13-28-17-21/h6-13,16-17H,3-5,14-15,18H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyROYJRSXHBDTWBK-UHFFFAOYSA-N
XLogP5.26
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065660
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1055047
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 7213668
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055034

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide (CID 1065226) is 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is Cc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ROYJRSXHBDTWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-8-6-10-24(20(19)2)31-27(34)30-22-11-12-25(32-14-4-3-5-15-32)23(16-22)26(33)29-18-21-9-7-13-28-17-21/h6-13,16-17H,3-5,14-15,18H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide?
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 457.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1065226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).