1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea

C37H45N5O — CID 44534918

IUPAC1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea
SMILESCN1CCN(CCCN(Cc2cccc(-c3cccc(CNCCc4ccccc4)c3)c2)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C37H45N5O/c1-40-23-25-41(26-24-40)21-10-22-42(37(43)39-36-17-6-3-7-18-36)30-33-14-9-16-35(28-33)34-15-8-13-32(27-34)29-38-20-19-31-11-4-2-5-12-31/h2-9,11-18,27-28,38H,10,19-26,29-30H2,1H3,(H,39,43)
InChIKeyFRASXPXZJMKDKT-UHFFFAOYSA-N
MW575.80 g/mol
LogP6.36
Rot. Bonds13

About 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea

1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea (PubChem CID 44534918) has the molecular formula C37H45N5O and a molecular weight of 575.80 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea
PubChem CID44534918
Molecular FormulaC37H45N5O
Molecular Weight575.80 g/mol
Exact Mass575.36
IUPAC Name1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea
SMILESCN1CCN(CCCN(Cc2cccc(-c3cccc(CNCCc4ccccc4)c3)c2)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C37H45N5O/c1-40-23-25-41(26-24-40)21-10-22-42(37(43)39-36-17-6-3-7-18-36)30-33-14-9-16-35(28-33)34-15-8-13-32(27-34)29-38-20-19-31-11-4-2-5-12-31/h2-9,11-18,27-28,38H,10,19-26,29-30H2,1H3,(H,39,43)
InChIKeyFRASXPXZJMKDKT-UHFFFAOYSA-N
XLogP6.36
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 44534821
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701222
1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid
CID 44536452
3-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]benzamide
CID 63031426
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
CID 44534970
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
1-benzyl-3-phenyl-1-propylurea
CID 78786424
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44534796

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea (CID 44534918) is 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea is CN1CCN(CCCN(Cc2cccc(-c3cccc(CNCCc4ccccc4)c3)c2)C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea?
The InChIKey is FRASXPXZJMKDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O/c1-40-23-25-41(26-24-40)21-10-22-42(37(43)39-36-17-6-3-7-18-36)30-33-14-9-16-35(28-33)34-15-8-13-32(27-34)29-38-20-19-31-11-4-2-5-12-31/h2-9,11-18,27-28,38H,10,19-26,29-30H2,1H3,(H,39,43).
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea?
1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea has a molecular weight of 575.80 g/mol, XLogP of 6.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 44534918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).