N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide

C33H34N2O2 — CID 20708237

IUPACN-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
SMILESC=C(N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C33H34N2O2/c1-23-11-13-27(14-12-23)28-15-17-29(18-16-28)33(37)35-32(21-25-7-4-3-5-8-25)31(22-36)20-26-9-6-10-30(19-26)24(2)34/h3-19,31-32,36H,2,20-22,34H2,1H3,(H,35,37)
InChIKeyYBSYMVVJTINARY-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.78
Rot. Bonds10

About N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide

N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide (PubChem CID 20708237) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
PubChem CID20708237
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC NameN-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
SMILESC=C(N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C33H34N2O2/c1-23-11-13-27(14-12-23)28-15-17-29(18-16-28)33(37)35-32(21-25-7-4-3-5-8-25)31(22-36)20-26-9-6-10-30(19-26)24(2)34/h3-19,31-32,36H,2,20-22,34H2,1H3,(H,35,37)
InChIKeyYBSYMVVJTINARY-UHFFFAOYSA-N
XLogP5.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644705
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1S)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644707
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1R)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644708
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-en-1-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647401
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647402
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647403
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
CID 71520964
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10207961
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3-phenylpropylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280009
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10301415
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
CID 10649344

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide?
The IUPAC name of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide (CID 20708237) is N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide?
The canonical SMILES for N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide is C=C(N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3ccc(C)cc3)cc2)c1.
What is the InChIKey of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide?
The InChIKey is YBSYMVVJTINARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-23-11-13-27(14-12-23)28-15-17-29(18-16-28)33(37)35-32(21-25-7-4-3-5-8-25)31(22-36)20-26-9-6-10-30(19-26)24(2)34/h3-19,31-32,36H,2,20-22,34H2,1H3,(H,35,37).
What are the key properties of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide?
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide has a molecular weight of 490.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide is sourced from PubChem (CID 20708237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).