1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea

C25H44N4O2 — CID 112758600

IUPAC1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N(CCCC)C(=O)Nc1ccc(C)c(NC(=O)N(CCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c1
InChIInChI=1S/C25H44N4O2/c1-6-10-16-28(17-11-7-2)24(30)26-22-15-14-21(5)23(20-22)27-25(31)29(18-12-8-3)19-13-9-4/h14-15,20H,6-13,16-19H2,1-5H3,(H,26,30)(H,27,31)/i1D3,3D3,6D2,8D2,10D2,12D2,16D2,18D2
InChIKeyNMCJLWHQVDLBQO-VBLPWIQMSA-N
MW450.76 g/mol
LogP6.86
Rot. Bonds16

About 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea

1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea (PubChem CID 112758600) has the molecular formula C25H44N4O2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea.

Molecular Properties

Compound Name1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
PubChem CID112758600
Molecular FormulaC25H44N4O2
Molecular Weight450.76 g/mol
Exact Mass450.46
IUPAC Name1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N(CCCC)C(=O)Nc1ccc(C)c(NC(=O)N(CCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c1
InChIInChI=1S/C25H44N4O2/c1-6-10-16-28(17-11-7-2)24(30)26-22-15-14-21(5)23(20-22)27-25(31)29(18-12-8-3)19-13-9-4/h14-15,20H,6-13,16-19H2,1-5H3,(H,26,30)(H,27,31)/i1D3,3D3,6D2,8D2,10D2,12D2,16D2,18D2
InChIKeyNMCJLWHQVDLBQO-VBLPWIQMSA-N
XLogP6.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
The IUPAC name of 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea (CID 112758600) is 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea.
What is the SMILES notation for 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
The canonical SMILES for 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N(CCCC)C(=O)Nc1ccc(C)c(NC(=O)N(CCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c1.
What is the InChIKey of 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
The InChIKey is NMCJLWHQVDLBQO-VBLPWIQMSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-6-10-16-28(17-11-7-2)24(30)26-22-15-14-21(5)23(20-22)27-25(31)29(18-12-8-3)19-13-9-4/h14-15,20H,6-13,16-19H2,1-5H3,(H,26,30)(H,27,31)/i1D3,3D3,6D2,8D2,10D2,12D2,16D2,18D2.
What are the key properties of 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea has a molecular weight of 450.76 g/mol, XLogP of 6.86, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea is sourced from PubChem (CID 112758600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).