1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea

C38H54N4O4 — CID 129120352

IUPAC1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
SMILESCCCCN(C(=O)N(CCCC)c1ccc(N(CCCC)C(=O)N(CCCC)c2ccc(CO)cc2)cc1)c1ccc(CO)cc1
InChIInChI=1S/C38H54N4O4/c1-5-9-25-39(33-17-13-31(29-43)14-18-33)37(45)41(27-11-7-3)35-21-23-36(24-22-35)42(28-12-8-4)38(46)40(26-10-6-2)34-19-15-32(30-44)16-20-34/h13-24,43-44H,5-12,25-30H2,1-4H3
InChIKeyXNJPQTWKXYIVOG-UHFFFAOYSA-N
MW630.87 g/mol
LogP8.74
Rot. Bonds18

About 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea

1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea (PubChem CID 129120352) has the molecular formula C38H54N4O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
PubChem CID129120352
Molecular FormulaC38H54N4O4
Molecular Weight630.87 g/mol
Exact Mass630.41
IUPAC Name1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
SMILESCCCCN(C(=O)N(CCCC)c1ccc(N(CCCC)C(=O)N(CCCC)c2ccc(CO)cc2)cc1)c1ccc(CO)cc1
InChIInChI=1S/C38H54N4O4/c1-5-9-25-39(33-17-13-31(29-43)14-18-33)37(45)41(27-11-7-3)35-21-23-36(24-22-35)42(28-12-8-4)38(46)40(26-10-6-2)34-19-15-32(30-44)16-20-34/h13-24,43-44H,5-12,25-30H2,1-4H3
InChIKeyXNJPQTWKXYIVOG-UHFFFAOYSA-N
XLogP8.74
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
CID 129120364
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
N-butyl-N-phenyl-2-(4-sulfanylphenyl)acetamide
CID 107030902
N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 18736126
1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea
CID 71079429
2-(4-aminophenyl)-N-butyl-N-phenylacetamide;hydrochloride
CID 119679254
4-[butyl-(4-methylbenzoyl)amino]benzoic acid
CID 20787968
3-(4-ethyl-N-pentanoylanilino)propanoic acid
CID 82320880
N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587
1-[4-(aminomethyl)phenyl]-3,3-diethyl-1-propylurea
CID 79154788
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea (CID 129120352) is 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea is CCCCN(C(=O)N(CCCC)c1ccc(N(CCCC)C(=O)N(CCCC)c2ccc(CO)cc2)cc1)c1ccc(CO)cc1.
What is the InChIKey of 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea?
The InChIKey is XNJPQTWKXYIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O4/c1-5-9-25-39(33-17-13-31(29-43)14-18-33)37(45)41(27-11-7-3)35-21-23-36(24-22-35)42(28-12-8-4)38(46)40(26-10-6-2)34-19-15-32(30-44)16-20-34/h13-24,43-44H,5-12,25-30H2,1-4H3.
What are the key properties of 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea?
1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea has a molecular weight of 630.87 g/mol, XLogP of 8.74, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 129120352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).