N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide

C23H27N3O3 — CID 94020364

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESCCOc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-4-28-21-11-10-20(14-22(21)29-5-2)17(3)25-23(27)19-8-6-18(7-9-19)15-26-13-12-24-16-26/h6-14,16-17H,4-5,15H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeySGXZDNLRONUBDB-KRWDZBQOSA-N
MW393.49 g/mol
LogP4.22
Rot. Bonds9

About N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 94020364) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
PubChem CID94020364
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESCCOc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-4-28-21-11-10-20(14-22(21)29-5-2)17(3)25-23(27)19-8-6-18(7-9-19)15-26-13-12-24-16-26/h6-14,16-17H,4-5,15H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeySGXZDNLRONUBDB-KRWDZBQOSA-N
XLogP4.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86991062
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020442
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111297736
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94867540
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)benzamide
CID 8620540
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 17459758
4-(imidazol-1-ylmethyl)-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94025005
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94014126

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide (CID 94020364) is N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide is CCOc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1OCC.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is SGXZDNLRONUBDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-28-21-11-10-20(14-22(21)29-5-2)17(3)25-23(27)19-8-6-18(7-9-19)15-26-13-12-24-16-26/h6-14,16-17H,4-5,15H2,1-3H3,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide?
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 393.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 94020364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).