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

C27H30Cl2N4O — CID 23567355

IUPAC1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2ccncc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H30Cl2N4O/c28-23-15-24(29)17-26(16-23)33-27(34)32-18-22(11-14-31-25-3-1-2-4-25)20-7-5-19(6-8-20)21-9-12-30-13-10-21/h5-10,12-13,15-17,22,25,31H,1-4,11,14,18H2,(H2,32,33,34)
InChIKeyDSLNFLKDENEFBK-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.88
Rot. Bonds9

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

1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 23567355) has the molecular formula C27H30Cl2N4O and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID23567355
Molecular FormulaC27H30Cl2N4O
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC Name1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2ccncc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H30Cl2N4O/c28-23-15-24(29)17-26(16-23)33-27(34)32-18-22(11-14-31-25-3-1-2-4-25)20-7-5-19(6-8-20)21-9-12-30-13-10-21/h5-10,12-13,15-17,22,25,31H,1-4,11,14,18H2,(H2,32,33,34)
InChIKeyDSLNFLKDENEFBK-UHFFFAOYSA-N
XLogP6.88
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea (CID 23567355) is 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea is O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccncc2)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is DSLNFLKDENEFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O/c28-23-15-24(29)17-26(16-23)33-27(34)32-18-22(11-14-31-25-3-1-2-4-25)20-7-5-19(6-8-20)21-9-12-30-13-10-21/h5-10,12-13,15-17,22,25,31H,1-4,11,14,18H2,(H2,32,33,34).
What are the key properties of 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea?
1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 497.47 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-(4-pyridin-4-ylphenyl)butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 23567355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).