1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea

C31H38Cl3N7O3 — CID 139204881

IUPAC1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCN(CCNC(=O)Nc2ccc(C)c(Cl)c2)CCNC(=O)Nc2cc(C)c(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C31H38Cl3N7O3/c1-19-5-7-23(16-26(19)32)38-29(42)35-9-12-41(13-10-36-30(43)39-24-8-6-20(2)27(33)17-24)14-11-37-31(44)40-25-15-21(3)22(4)28(34)18-25/h5-8,15-18H,9-14H2,1-4H3,(H2,35,38,42)(H2,36,39,43)(H2,37,40,44)
InChIKeyXIWRBKPUHGDPHE-UHFFFAOYSA-N
MW663.05 g/mol
LogP6.95
Rot. Bonds12

About 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea

1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea (PubChem CID 139204881) has the molecular formula C31H38Cl3N7O3 and a molecular weight of 663.05 g/mol. Its IUPAC name is 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea
PubChem CID139204881
Molecular FormulaC31H38Cl3N7O3
Molecular Weight663.05 g/mol
Exact Mass661.21
IUPAC Name1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCN(CCNC(=O)Nc2ccc(C)c(Cl)c2)CCNC(=O)Nc2cc(C)c(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C31H38Cl3N7O3/c1-19-5-7-23(16-26(19)32)38-29(42)35-9-12-41(13-10-36-30(43)39-24-8-6-20(2)27(33)17-24)14-11-37-31(44)40-25-15-21(3)22(4)28(34)18-25/h5-8,15-18H,9-14H2,1-4H3,(H2,35,38,42)(H2,36,39,43)(H2,37,40,44)
InChIKeyXIWRBKPUHGDPHE-UHFFFAOYSA-N
XLogP6.95
TPSA126.63 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.05
LogP ≤ 56.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
1-(3-chloro-4-methylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217307
1-[2-(4-aminopyrazol-1-yl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 115319940
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea?
The IUPAC name of 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea (CID 139204881) is 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea?
The canonical SMILES for 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea is Cc1ccc(NC(=O)NCCN(CCNC(=O)Nc2ccc(C)c(Cl)c2)CCNC(=O)Nc2cc(C)c(C)c(Cl)c2)cc1Cl.
What is the InChIKey of 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea?
The InChIKey is XIWRBKPUHGDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl3N7O3/c1-19-5-7-23(16-26(19)32)38-29(42)35-9-12-41(13-10-36-30(43)39-24-8-6-20(2)27(33)17-24)14-11-37-31(44)40-25-15-21(3)22(4)28(34)18-25/h5-8,15-18H,9-14H2,1-4H3,(H2,35,38,42)(H2,36,39,43)(H2,37,40,44).
What are the key properties of 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea?
1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea has a molecular weight of 663.05 g/mol, XLogP of 6.95, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea is sourced from PubChem (CID 139204881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).