2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide

C27H27N5O — CID 118365696

IUPAC2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide
SMILES[H]/N=C(\N)c1ccc(-c2cn(CC)c([C@@H](Cc3ccccc3)c3ccccc3C(N)=O)n2)cc1
InChIInChI=1S/C27H27N5O/c1-2-32-17-24(19-12-14-20(15-13-19)25(28)29)31-27(32)23(16-18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(30)33/h3-15,17,23H,2,16H2,1H3,(H3,28,29)(H2,30,33)/t23-/m0/s1
InChIKeyKJWWWTHXEJRACD-QHCPKHFHSA-N
MW437.55 g/mol
LogP4.33
Rot. Bonds8

About 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide

2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide (PubChem CID 118365696) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide
PubChem CID118365696
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide
SMILES[H]/N=C(\N)c1ccc(-c2cn(CC)c([C@@H](Cc3ccccc3)c3ccccc3C(N)=O)n2)cc1
InChIInChI=1S/C27H27N5O/c1-2-32-17-24(19-12-14-20(15-13-19)25(28)29)31-27(32)23(16-18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(30)33/h3-15,17,23H,2,16H2,1H3,(H3,28,29)(H2,30,33)/t23-/m0/s1
InChIKeyKJWWWTHXEJRACD-QHCPKHFHSA-N
XLogP4.33
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-ethyl-2-methylimidazol-4-yl)benzenecarboximidamide
CID 90124246
2-(4-carbamimidoylphenyl)benzamide
CID 90947918
2-[(1R)-1-hydroxy-2-phenylethyl]benzamide
CID 91365302
4-[2-[1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzamide
CID 77106448
acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide
CID 69254410
ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
CID 160774903
benzenecarboximidamide;propanoic acid
CID 159833627
ethane;4-phenylbenzenecarboximidamide
CID 91221015
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
4-(2-tert-butyl-1-methylimidazol-4-yl)benzenecarboximidamide
CID 59836613

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide?
The IUPAC name of 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide (CID 118365696) is 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide.
What is the SMILES notation for 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide?
The canonical SMILES for 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide is [H]/N=C(\N)c1ccc(-c2cn(CC)c([C@@H](Cc3ccccc3)c3ccccc3C(N)=O)n2)cc1.
What is the InChIKey of 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide?
The InChIKey is KJWWWTHXEJRACD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O/c1-2-32-17-24(19-12-14-20(15-13-19)25(28)29)31-27(32)23(16-18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(30)33/h3-15,17,23H,2,16H2,1H3,(H3,28,29)(H2,30,33)/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide?
2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide has a molecular weight of 437.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-carbamimidoylphenyl)-1-ethylimidazol-2-yl]-2-phenylethyl]benzamide is sourced from PubChem (CID 118365696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).