1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea

C31H42N4O — CID 44534970

IUPAC1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
SMILESCC(C)CNCc1cccc(-c2cccc(CN(CCN(C)C)C(=O)NCCc3ccccc3)c2)c1
InChIInChI=1S/C31H42N4O/c1-25(2)22-32-23-27-12-8-14-29(20-27)30-15-9-13-28(21-30)24-35(19-18-34(3)4)31(36)33-17-16-26-10-6-5-7-11-26/h5-15,20-21,25,32H,16-19,22-24H2,1-4H3,(H,33,36)
InChIKeyWGBQPDQVAGZUEE-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.42
Rot. Bonds13

About 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea

1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea (PubChem CID 44534970) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
PubChem CID44534970
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
SMILESCC(C)CNCc1cccc(-c2cccc(CN(CCN(C)C)C(=O)NCCc3ccccc3)c2)c1
InChIInChI=1S/C31H42N4O/c1-25(2)22-32-23-27-12-8-14-29(20-27)30-15-9-13-28(21-30)24-35(19-18-34(3)4)31(36)33-17-16-26-10-6-5-7-11-26/h5-15,20-21,25,32H,16-19,22-24H2,1-4H3,(H,33,36)
InChIKeyWGBQPDQVAGZUEE-UHFFFAOYSA-N
XLogP5.42
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea with MolForge

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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-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 44534821
1,1,3-tris(2-phenylethyl)urea
CID 123287811
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110
1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
CID 86862869
3-(2-phenylethyl)-1-[(3-phenylphenyl)methyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 69028802
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
CID 122021394
N-(4-aminothiophen-3-yl)-5-[[2-(dimethylamino)ethyl-[2-(4-phenylphenyl)ethylcarbamoyl]amino]methyl]pyridine-2-carboxamide
CID 67054223
1-benzyl-1-ethyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891107
N-methyl-N-[[3-[(2-methylpropylamino)methyl]phenyl]methyl]pentan-1-amine
CID 62422254
1-benzyl-3-[2-(3-bromophenyl)ethyl]-1-(2-hydroxyethyl)urea
CID 108901690

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea (CID 44534970) is 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea is CC(C)CNCc1cccc(-c2cccc(CN(CCN(C)C)C(=O)NCCc3ccccc3)c2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The InChIKey is WGBQPDQVAGZUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-25(2)22-32-23-27-12-8-14-29(20-27)30-15-9-13-28(21-30)24-35(19-18-34(3)4)31(36)33-17-16-26-10-6-5-7-11-26/h5-15,20-21,25,32H,16-19,22-24H2,1-4H3,(H,33,36).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea has a molecular weight of 486.70 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 44534970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).