N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

C21H27N5O2 — CID 47043133

IUPACN-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cn2ccnc2)c1)C1CCCN(C(=O)N2CCCC2)C1
InChIInChI=1S/C21H27N5O2/c27-20(18-6-4-11-26(15-18)21(28)25-9-1-2-10-25)23-19-7-3-5-17(13-19)14-24-12-8-22-16-24/h3,5,7-8,12-13,16,18H,1-2,4,6,9-11,14-15H2,(H,23,27)
InChIKeyLGTBRPFDGDBTCL-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.80
Rot. Bonds4

About N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 47043133) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID47043133
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Cn2ccnc2)c1)C1CCCN(C(=O)N2CCCC2)C1
InChIInChI=1S/C21H27N5O2/c27-20(18-6-4-11-26(15-18)21(28)25-9-1-2-10-25)23-19-7-3-5-17(13-19)14-24-12-8-22-16-24/h3,5,7-8,12-13,16,18H,1-2,4,6,9-11,14-15H2,(H,23,27)
InChIKeyLGTBRPFDGDBTCL-UHFFFAOYSA-N
XLogP2.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(imidazol-1-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982569
1-(2,2-dimethylpropanoyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 47998553
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
N-[3-(imidazol-1-ylmethyl)phenyl]-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 46604915
4-amino-N-[3-(imidazol-1-ylmethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79208915
1-acetyl-N-[3-(ethylaminomethyl)phenyl]piperidine-3-carboxamide
CID 119438060
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 47050883
3-(cyclopropylamino)-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 60866364
N-[3-(pyridin-2-ylmethoxy)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 47045194
N-[3-(imidazol-1-ylmethyl)phenyl]-7,7-dimethyl-2-azabicyclo[4.1.1]octane-2-carboxamide
CID 155952060
(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 51960621

Frequently Asked Questions

What is the IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (CID 47043133) is N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is O=C(Nc1cccc(Cn2ccnc2)c1)C1CCCN(C(=O)N2CCCC2)C1.
What is the InChIKey of N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is LGTBRPFDGDBTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-20(18-6-4-11-26(15-18)21(28)25-9-1-2-10-25)23-19-7-3-5-17(13-19)14-24-12-8-22-16-24/h3,5,7-8,12-13,16,18H,1-2,4,6,9-11,14-15H2,(H,23,27).
What are the key properties of N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(imidazol-1-ylmethyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 47043133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).