1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea

C28H29Cl4N3O — CID 23567347

IUPAC1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H29Cl4N3O/c29-22-14-23(30)16-25(15-22)35-28(36)34-17-21(11-12-33-24-3-1-2-4-24)19-7-5-18(6-8-19)20-9-10-26(31)27(32)13-20/h5-10,13-16,21,24,33H,1-4,11-12,17H2,(H2,34,35,36)
InChIKeyDYJMFIOVQZAZLC-UHFFFAOYSA-N
MW565.37 g/mol
LogP8.79
Rot. Bonds9

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

1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 23567347) has the molecular formula C28H29Cl4N3O and a molecular weight of 565.37 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID23567347
Molecular FormulaC28H29Cl4N3O
Molecular Weight565.37 g/mol
Exact Mass563.11
IUPAC Name1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H29Cl4N3O/c29-22-14-23(30)16-25(15-22)35-28(36)34-17-21(11-12-33-24-3-1-2-4-24)19-7-5-18(6-8-19)20-9-10-26(31)27(32)13-20/h5-10,13-16,21,24,33H,1-4,11-12,17H2,(H2,34,35,36)
InChIKeyDYJMFIOVQZAZLC-UHFFFAOYSA-N
XLogP8.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
CID 23567516
1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567529
N-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 22177260
N-[1-[3-(3,4-dichlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]piperidin-4-yl]acetamide
CID 23567564
1-[2-(cyclopropylamino)ethyl]-3-(3,5-dichlorophenyl)urea
CID 107654056
1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
CID 147294438
1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
CID 23567484
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 23567583
1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567294
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]acetamide
CID 23567582
3-(cycloheptylamino)-N-(3,5-dichlorophenyl)propanamide
CID 109031654

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea (CID 23567347) is 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea is O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is DYJMFIOVQZAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O/c29-22-14-23(30)16-25(15-22)35-28(36)34-17-21(11-12-33-24-3-1-2-4-24)19-7-5-18(6-8-19)20-9-10-26(31)27(32)13-20/h5-10,13-16,21,24,33H,1-4,11-12,17H2,(H2,34,35,36).
What are the key properties of 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 565.37 g/mol, XLogP of 8.79, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 23567347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).