1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea

C27H32ClN3O — CID 2726719

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCCCCCCc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C27H32ClN3O/c1-2-3-4-5-6-8-22-12-16-26(17-13-22)30-27(32)31(21-24-9-7-18-29-19-24)20-23-10-14-25(28)15-11-23/h7,9-19H,2-6,8,20-21H2,1H3,(H,30,32)
InChIKeyXFNFDDWFRHHAQA-UHFFFAOYSA-N
MW450.03 g/mol
LogP7.48
Rot. Bonds11

About 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea

1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 2726719) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID2726719
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCCCCCCc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C27H32ClN3O/c1-2-3-4-5-6-8-22-12-16-26(17-13-22)30-27(32)31(21-24-9-7-18-29-19-24)20-23-10-14-25(28)15-11-23/h7,9-19H,2-6,8,20-21H2,1H3,(H,30,32)
InChIKeyXFNFDDWFRHHAQA-UHFFFAOYSA-N
XLogP7.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-pentyl-3-pyridin-3-ylpropanamide
CID 78807864
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
3-(4-dodecylphenyl)-1,1-diphenylurea
CID 14256057
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
1-(4-butylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 173272882
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 3499809
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 1454936
N-(4-chlorophenyl)-N'-cyclopropyl-N'-(pyridin-3-ylmethyl)oxamide
CID 75493389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea (CID 2726719) is 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea is CCCCCCCc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is XFNFDDWFRHHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-2-3-4-5-6-8-22-12-16-26(17-13-22)30-27(32)31(21-24-9-7-18-29-19-24)20-23-10-14-25(28)15-11-23/h7,9-19H,2-6,8,20-21H2,1H3,(H,30,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea?
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 450.03 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 2726719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).