1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea

C19H30N2O — CID 112832054

IUPAC1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea
SMILESCCCC(NC(=O)N(CCC(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-8-18(16-9-6-5-7-10-16)20-19(22)21(17-11-12-17)14-13-15(2)3/h5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,20,22)
InChIKeyJIMQWHXWBVCTGB-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.75
Rot. Bonds8

About 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea

1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea (PubChem CID 112832054) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea
PubChem CID112832054
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea
SMILESCCCC(NC(=O)N(CCC(C)C)C1CC1)c1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-8-18(16-9-6-5-7-10-16)20-19(22)21(17-11-12-17)14-13-15(2)3/h5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,20,22)
InChIKeyJIMQWHXWBVCTGB-UHFFFAOYSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea?
The IUPAC name of 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea (CID 112832054) is 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea?
The canonical SMILES for 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea is CCCC(NC(=O)N(CCC(C)C)C1CC1)c1ccccc1.
What is the InChIKey of 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea?
The InChIKey is JIMQWHXWBVCTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-8-18(16-9-6-5-7-10-16)20-19(22)21(17-11-12-17)14-13-15(2)3/h5-7,9-10,15,17-18H,4,8,11-14H2,1-3H3,(H,20,22).
What are the key properties of 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea?
1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea has a molecular weight of 302.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-(3-methylbutyl)-3-(1-phenylbutyl)urea is sourced from PubChem (CID 112832054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).