3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea

C28H37Cl3N4O2 — CID 10816843

IUPAC3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(C(=CCl)c2ccc(Cl)c(NC(=O)N(CCC)CCC)c2)ccc1Cl
InChIInChI=1S/C28H37Cl3N4O2/c1-5-13-34(14-6-2)27(36)32-25-17-20(9-11-23(25)30)22(19-29)21-10-12-24(31)26(18-21)33-28(37)35(15-7-3)16-8-4/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyTXZXUAFFCMGRFR-UHFFFAOYSA-N
MW567.99 g/mol
LogP8.93
Rot. Bonds12

About 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea

3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea (PubChem CID 10816843) has the molecular formula C28H37Cl3N4O2 and a molecular weight of 567.99 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea
PubChem CID10816843
Molecular FormulaC28H37Cl3N4O2
Molecular Weight567.99 g/mol
Exact Mass566.20
IUPAC Name3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(C(=CCl)c2ccc(Cl)c(NC(=O)N(CCC)CCC)c2)ccc1Cl
InChIInChI=1S/C28H37Cl3N4O2/c1-5-13-34(14-6-2)27(36)32-25-17-20(9-11-23(25)30)22(19-29)21-10-12-24(31)26(18-21)33-28(37)35(15-7-3)16-8-4/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyTXZXUAFFCMGRFR-UHFFFAOYSA-N
XLogP8.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.99
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea with MolForge

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Related Compounds

1-butyl-3-(2,5-dichlorophenyl)-1-propylurea
CID 108886146
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108986502
4-chloro-3-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61196212
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
CID 141128727
4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61200648
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
2-[(2-chloroacetyl)-propylamino]-N-(2,5-dichlorophenyl)acetamide
CID 2452334
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 7696648

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea?
The IUPAC name of 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea (CID 10816843) is 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea?
The canonical SMILES for 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1cc(C(=CCl)c2ccc(Cl)c(NC(=O)N(CCC)CCC)c2)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea?
The InChIKey is TXZXUAFFCMGRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl3N4O2/c1-5-13-34(14-6-2)27(36)32-25-17-20(9-11-23(25)30)22(19-29)21-10-12-24(31)26(18-21)33-28(37)35(15-7-3)16-8-4/h9-12,17-19H,5-8,13-16H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea?
3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea has a molecular weight of 567.99 g/mol, XLogP of 8.93, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea is sourced from PubChem (CID 10816843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).