1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea

C22H31N3O2 — CID 67643320

IUPAC1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea
SMILESCC(C)CN(CCCC(N)(O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H31N3O2/c1-18(2)17-25(21(26)24-16-19-10-5-3-6-11-19)15-9-14-22(23,27)20-12-7-4-8-13-20/h3-8,10-13,18,27H,9,14-17,23H2,1-2H3,(H,24,26)
InChIKeyKNAQATXQZGBCLP-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.44
Rot. Bonds9

About 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea

1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea (PubChem CID 67643320) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea
PubChem CID67643320
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea
SMILESCC(C)CN(CCCC(N)(O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H31N3O2/c1-18(2)17-25(21(26)24-16-19-10-5-3-6-11-19)15-9-14-22(23,27)20-12-7-4-8-13-20/h3-8,10-13,18,27H,9,14-17,23H2,1-2H3,(H,24,26)
InChIKeyKNAQATXQZGBCLP-UHFFFAOYSA-N
XLogP3.44
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[benzylcarbamoyl(2-methylpropyl)amino]acetamide
CID 107653133
1-(3-amino-3-iminopropyl)-3-benzyl-1-(2-methylpropyl)urea
CID 107654597
2-[(4-ethylphenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 103995670
3-benzyl-1-(2-methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea
CID 107654375
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307
2-amino-N-(2-methylpropyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62488944
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-[(2-methylphenyl)methyl]-1,1-bis(2-methylpropyl)urea
CID 108897239
N-(2-aminoethyl)-N-(benzylcarbamoyl)acetamide
CID 108871331
2-[furan-3-ylmethylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 103997753
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450167

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea?
The IUPAC name of 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea (CID 67643320) is 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea?
The canonical SMILES for 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea is CC(C)CN(CCCC(N)(O)c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea?
The InChIKey is KNAQATXQZGBCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18(2)17-25(21(26)24-16-19-10-5-3-6-11-19)15-9-14-22(23,27)20-12-7-4-8-13-20/h3-8,10-13,18,27H,9,14-17,23H2,1-2H3,(H,24,26).
What are the key properties of 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea?
1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea has a molecular weight of 369.51 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxy-4-phenylbutyl)-3-benzyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 67643320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).