1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid

C22H24N4O3 — CID 122004444

IUPAC1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)CC1
InChIInChI=1S/C22H24N4O3/c27-21(28)18-8-10-25(11-9-18)22(29)23-13-16-4-3-5-17(12-16)14-26-15-24-19-6-1-2-7-20(19)26/h1-7,12,15,18H,8-11,13-14H2,(H,23,29)(H,27,28)
InChIKeyATEGKZYOPUHIBH-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.09
Rot. Bonds5

About 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid

1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122004444) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122004444
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)CC1
InChIInChI=1S/C22H24N4O3/c27-21(28)18-8-10-25(11-9-18)22(29)23-13-16-4-3-5-17(12-16)14-26-15-24-19-6-1-2-7-20(19)26/h1-7,12,15,18H,8-11,13-14H2,(H,23,29)(H,27,28)
InChIKeyATEGKZYOPUHIBH-UHFFFAOYSA-N
XLogP3.09
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014574
(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-3-carboxamide
CID 129369123
(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide
CID 95044599
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea
CID 126772299
N-[2-[[3-(benzimidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 155516452
4-amino-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119862887
1-[2-(benzimidazol-1-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001859
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-5-(carbamoylamino)pentanamide
CID 60602251
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941556
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119862872
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea
CID 166218064

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid (CID 122004444) is 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)CC1.
What is the InChIKey of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is ATEGKZYOPUHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-21(28)18-8-10-25(11-9-18)22(29)23-13-16-4-3-5-17(12-16)14-26-15-24-19-6-1-2-7-20(19)26/h1-7,12,15,18H,8-11,13-14H2,(H,23,29)(H,27,28).
What are the key properties of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid?
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122004444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).