1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea

C29H36Cl2N4O2 — CID 23567494

IUPAC1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea
SMILESCOc1ccccc1-c1ccc(C(CCNCCCN(C)C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C29H36Cl2N4O2/c1-35(2)16-6-14-32-15-13-23(20-33-29(36)34-26-18-24(30)17-25(31)19-26)21-9-11-22(12-10-21)27-7-4-5-8-28(27)37-3/h4-5,7-12,17-19,23,32H,6,13-16,20H2,1-3H3,(H2,33,34,36)
InChIKeyMJLLYVFMLZVBCM-UHFFFAOYSA-N
MW543.54 g/mol
LogP6.51
Rot. Bonds13

About 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea

1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea (PubChem CID 23567494) has the molecular formula C29H36Cl2N4O2 and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea
PubChem CID23567494
Molecular FormulaC29H36Cl2N4O2
Molecular Weight543.54 g/mol
Exact Mass542.22
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea
SMILESCOc1ccccc1-c1ccc(C(CCNCCCN(C)C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C29H36Cl2N4O2/c1-35(2)16-6-14-32-15-13-23(20-33-29(36)34-26-18-24(30)17-25(31)19-26)21-9-11-22(12-10-21)27-7-4-5-8-28(27)37-3/h4-5,7-12,17-19,23,32H,6,13-16,20H2,1-3H3,(H2,33,34,36)
InChIKeyMJLLYVFMLZVBCM-UHFFFAOYSA-N
XLogP6.51
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 10210351
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44387847
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44401155
US10647665, Example 1-8
CID 138583938
1-(1-Cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea
CID 11238695
1-(3-Chlorophenyl)-3-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]urea
CID 127026144
1-(3-Chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea
CID 127026146
1-[3,5-Dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(1,2-dihydroxyethyl)phenyl]methyl]urea
CID 162643113
1-(4-Chlorophenyl)-3-[1-(4-methoxyphenyl)propan-2-yl]urea
CID 162664348
2-[4-[[[3,5-Dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 162665636
N-(5-chloro-2-methoxyphenyl)-N'-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}urea
CID 22430368
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)urea
CID 11532525

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea (CID 23567494) is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea is COc1ccccc1-c1ccc(C(CCNCCCN(C)C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea?
The InChIKey is MJLLYVFMLZVBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O2/c1-35(2)16-6-14-32-15-13-23(20-33-29(36)34-26-18-24(30)17-25(31)19-26)21-9-11-22(12-10-21)27-7-4-5-8-28(27)37-3/h4-5,7-12,17-19,23,32H,6,13-16,20H2,1-3H3,(H2,33,34,36).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea has a molecular weight of 543.54 g/mol, XLogP of 6.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-[4-(2-methoxyphenyl)phenyl]butyl]urea is sourced from PubChem (CID 23567494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).