2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide

C33H34N4O3 — CID 70280287

IUPAC2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide
SMILESC/N=C/Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N4O3/c1-34-23-36-28-17-13-24(14-18-28)21-30(32(38)35-22-25-15-19-29(40-2)20-16-25)37-33(39)31(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,23,30-31H,21-22H2,1-2H3,(H,34,36)(H,35,38)(H,37,39)
InChIKeyDRLWTZDBAZLSBV-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.94
Rot. Bonds12

About 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide

2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide (PubChem CID 70280287) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide
PubChem CID70280287
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide
SMILESC/N=C/Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N4O3/c1-34-23-36-28-17-13-24(14-18-28)21-30(32(38)35-22-25-15-19-29(40-2)20-16-25)37-33(39)31(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,23,30-31H,21-22H2,1-2H3,(H,34,36)(H,35,38)(H,37,39)
InChIKeyDRLWTZDBAZLSBV-UHFFFAOYSA-N
XLogP4.94
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.94
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'}

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Related Compounds

3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 2666614
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide
CID 70242873
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694
2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid
CID 67614567
N-[(4-methoxyphenyl)methyl]-2-phenoxy-2-phenylacetamide
CID 46484867
N-benzyl-2-[(4-methoxyphenyl)methylamino]-2-phenylacetamide
CID 68961679
N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide?
The IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide (CID 70280287) is 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide.
What is the SMILES notation for 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide?
The canonical SMILES for 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide is C/N=C/Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide?
The InChIKey is DRLWTZDBAZLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-34-23-36-28-17-13-24(14-18-28)21-30(32(38)35-22-25-15-19-29(40-2)20-16-25)37-33(39)31(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-20,23,30-31H,21-22H2,1-2H3,(H,34,36)(H,35,38)(H,37,39).
What are the key properties of 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide?
2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide has a molecular weight of 534.66 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide is sourced from PubChem (CID 70280287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).