N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide

C21H22N4O2 — CID 87041023

IUPACN-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C21H22N4O2/c1-2-4-20(26)23-18-5-3-6-19(13-18)24-21(27)17-9-7-16(8-10-17)14-25-12-11-22-15-25/h3,5-13,15H,2,4,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyUGBFSRMWNGFEDL-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.92
Rot. Bonds7

About N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide

N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 87041023) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide
PubChem CID87041023
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C21H22N4O2/c1-2-4-20(26)23-18-5-3-6-19(13-18)24-21(27)17-9-7-16(8-10-17)14-25-12-11-22-15-25/h3,5-13,15H,2,4,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyUGBFSRMWNGFEDL-UHFFFAOYSA-N
XLogP3.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43924465
4-(imidazol-1-ylmethyl)-N-[3-(2,2,2-trifluoroethyl)phenyl]benzamide
CID 166201634
N-dibenzofuran-3-yl-4-(imidazol-1-ylmethyl)benzamide
CID 94867844
4-(imidazol-1-ylmethyl)-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 86846693
N-(3-chloro-4-methoxyphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922042
4-(imidazol-1-ylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 55719023
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 100548253
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
4-(imidazol-1-ylmethyl)-N-(5-propyl-1H-pyrazol-3-yl)benzamide
CID 167828947
4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 47057941

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide (CID 87041023) is N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide is CCCC(=O)Nc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is UGBFSRMWNGFEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-4-20(26)23-18-5-3-6-19(13-18)24-21(27)17-9-7-16(8-10-17)14-25-12-11-22-15-25/h3,5-13,15H,2,4,14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide?
N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 362.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 87041023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).