4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide

C25H30N4O — CID 94013658

IUPAC4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)c3ccc(Cn4ccnc4)cc3)cc2)CC1
InChIInChI=1S/C25H30N4O/c1-19-11-14-29(15-12-19)24-9-7-22(8-10-24)20(2)27-25(30)23-5-3-21(4-6-23)17-28-16-13-26-18-28/h3-10,13,16,18-20H,11-12,14-15,17H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyGEQCDKNBQFMBDI-FQEVSTJZSA-N
MW402.54 g/mol
LogP4.66
Rot. Bonds6

About 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide

4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide (PubChem CID 94013658) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
PubChem CID94013658
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)c3ccc(Cn4ccnc4)cc3)cc2)CC1
InChIInChI=1S/C25H30N4O/c1-19-11-14-29(15-12-19)24-9-7-22(8-10-24)20(2)27-25(30)23-5-3-21(4-6-23)17-28-16-13-26-18-28/h3-10,13,16,18-20H,11-12,14-15,17H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyGEQCDKNBQFMBDI-FQEVSTJZSA-N
XLogP4.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-tert-butylphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020442
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 132666115
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
CID 99994784
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020364
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94024334
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86991062
4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125044162
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125073985
2,4,5-trimethyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 100711058

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide (CID 94013658) is 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide is CC1CCN(c2ccc([C@H](C)NC(=O)c3ccc(Cn4ccnc4)cc3)cc2)CC1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
The InChIKey is GEQCDKNBQFMBDI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O/c1-19-11-14-29(15-12-19)24-9-7-22(8-10-24)20(2)27-25(30)23-5-3-21(4-6-23)17-28-16-13-26-18-28/h3-10,13,16,18-20H,11-12,14-15,17H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide has a molecular weight of 402.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 94013658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).