1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea

C40H50N4O2 — CID 71079429

IUPAC1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea
SMILESCCCCN(C(=O)N(CC)c1ccc(-c2ccc(N(CC)C(=O)N(CCCC)c3ccccc3)cc2C)c(C)c1)c1ccccc1
InChIInChI=1S/C40H50N4O2/c1-7-11-27-43(33-19-15-13-16-20-33)39(45)41(9-3)35-23-25-37(31(5)29-35)38-26-24-36(30-32(38)6)42(10-4)40(46)44(28-12-8-2)34-21-17-14-18-22-34/h13-26,29-30H,7-12,27-28H2,1-6H3
InChIKeyPLGNMHOUUXGZRO-UHFFFAOYSA-N
MW618.87 g/mol
LogP10.48
Rot. Bonds13

About 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea

1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea (PubChem CID 71079429) has the molecular formula C40H50N4O2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea.

Molecular Properties

Compound Name1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea
PubChem CID71079429
Molecular FormulaC40H50N4O2
Molecular Weight618.87 g/mol
Exact Mass618.39
IUPAC Name1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea
SMILESCCCCN(C(=O)N(CC)c1ccc(-c2ccc(N(CC)C(=O)N(CCCC)c3ccccc3)cc2C)c(C)c1)c1ccccc1
InChIInChI=1S/C40H50N4O2/c1-7-11-27-43(33-19-15-13-16-20-33)39(45)41(9-3)35-23-25-37(31(5)29-35)38-26-24-36(30-32(38)6)42(10-4)40(46)44(28-12-8-2)34-21-17-14-18-22-34/h13-26,29-30H,7-12,27-28H2,1-6H3
InChIKeyPLGNMHOUUXGZRO-UHFFFAOYSA-N
XLogP10.48
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea?
The IUPAC name of 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea (CID 71079429) is 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea.
What is the SMILES notation for 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea?
The canonical SMILES for 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea is CCCCN(C(=O)N(CC)c1ccc(-c2ccc(N(CC)C(=O)N(CCCC)c3ccccc3)cc2C)c(C)c1)c1ccccc1.
What is the InChIKey of 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea?
The InChIKey is PLGNMHOUUXGZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O2/c1-7-11-27-43(33-19-15-13-16-20-33)39(45)41(9-3)35-23-25-37(31(5)29-35)38-26-24-36(30-32(38)6)42(10-4)40(46)44(28-12-8-2)34-21-17-14-18-22-34/h13-26,29-30H,7-12,27-28H2,1-6H3.
What are the key properties of 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea?
1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea has a molecular weight of 618.87 g/mol, XLogP of 10.48, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea is sourced from PubChem (CID 71079429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).