(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide

C35H46N4O — CID 44534821

IUPAC(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)CNCc1cccc(-c2cccc(CN(CCCN3CCN(C)CC3)C(=O)/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C35H46N4O/c1-29(2)26-36-27-31-12-7-14-33(24-31)34-15-8-13-32(25-34)28-39(19-9-18-38-22-20-37(3)21-23-38)35(40)17-16-30-10-5-4-6-11-30/h4-8,10-17,24-25,29,36H,9,18-23,26-28H2,1-3H3/b17-16+
InChIKeyGLNCVIJADOEQBZ-WUKNDPDISA-N
MW538.78 g/mol
LogP5.78
Rot. Bonds13

About (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide

(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 44534821) has the molecular formula C35H46N4O and a molecular weight of 538.78 g/mol. Its IUPAC name is (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
PubChem CID44534821
Molecular FormulaC35H46N4O
Molecular Weight538.78 g/mol
Exact Mass538.37
IUPAC Name(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)CNCc1cccc(-c2cccc(CN(CCCN3CCN(C)CC3)C(=O)/C=C/c3ccccc3)c2)c1
InChIInChI=1S/C35H46N4O/c1-29(2)26-36-27-31-12-7-14-33(24-31)34-15-8-13-32(25-34)28-39(19-9-18-38-22-20-37(3)21-23-38)35(40)17-16-30-10-5-4-6-11-30/h4-8,10-17,24-25,29,36H,9,18-23,26-28H2,1-3H3/b17-16+
InChIKeyGLNCVIJADOEQBZ-WUKNDPDISA-N
XLogP5.78
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea
CID 44534918
(E)-N-(3-morpholin-4-ylpropyl)-3-(3-phenylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 56564244
1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
CID 44534970
(E)-N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 139963177
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-benzyl-N-(3-oxopropyl)-3-phenylprop-2-enamide
CID 11077226
N-[[3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-3-cyclopentyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide;2,2,2-trifluoroacetic acid
CID 44534850
(E)-N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 6012187
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
N-(1-benzylpiperidin-4-yl)-N-[[4-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 44534872
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide (CID 44534821) is (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide is CC(C)CNCc1cccc(-c2cccc(CN(CCCN3CCN(C)CC3)C(=O)/C=C/c3ccccc3)c2)c1.
What is the InChIKey of (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide?
The InChIKey is GLNCVIJADOEQBZ-WUKNDPDISA-N. The full InChI is InChI=1S/C35H46N4O/c1-29(2)26-36-27-31-12-7-14-33(24-31)34-15-8-13-32(25-34)28-39(19-9-18-38-22-20-37(3)21-23-38)35(40)17-16-30-10-5-4-6-11-30/h4-8,10-17,24-25,29,36H,9,18-23,26-28H2,1-3H3/b17-16+.
What are the key properties of (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide?
(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 538.78 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44534821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).