N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide

C25H29N5O3 — CID 72946477

IUPACN-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide
SMILESCOc1cc(C(=O)NC2CCCN(C(=O)NCc3ccccc3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H29N5O3/c1-18-15-30(17-27-18)22-11-10-20(13-23(22)33-2)24(31)28-21-9-6-12-29(16-21)25(32)26-14-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,17,21H,6,9,12,14,16H2,1-2H3,(H,26,32)(H,28,31)
InChIKeyUDJAWLNRTPGIGY-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.29
Rot. Bonds6

About N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide

N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide (PubChem CID 72946477) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide
PubChem CID72946477
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide
SMILESCOc1cc(C(=O)NC2CCCN(C(=O)NCc3ccccc3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H29N5O3/c1-18-15-30(17-27-18)22-11-10-20(13-23(22)33-2)24(31)28-21-9-6-12-29(16-21)25(32)26-14-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,17,21H,6,9,12,14,16H2,1-2H3,(H,26,32)(H,28,31)
InChIKeyUDJAWLNRTPGIGY-UHFFFAOYSA-N
XLogP3.29
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide (CID 72946477) is N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide is COc1cc(C(=O)NC2CCCN(C(=O)NCc3ccccc3)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide?
The InChIKey is UDJAWLNRTPGIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18-15-30(17-27-18)22-11-10-20(13-23(22)33-2)24(31)28-21-9-6-12-29(16-21)25(32)26-14-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,17,21H,6,9,12,14,16H2,1-2H3,(H,26,32)(H,28,31).
What are the key properties of N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide?
N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 72946477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).