3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

C27H32N2O3 — CID 42708379

IUPAC3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H32N2O3/c1-4-21(2)29(27(30)28-18-22-11-7-5-8-12-22)19-24-15-16-25(26(17-24)31-3)32-20-23-13-9-6-10-14-23/h5-17,21H,4,18-20H2,1-3H3,(H,28,30)
InChIKeyLOLBZXCZJJWTHW-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.78
Rot. Bonds10

About 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 42708379) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
PubChem CID42708379
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H32N2O3/c1-4-21(2)29(27(30)28-18-22-11-7-5-8-12-22)19-24-15-16-25(26(17-24)31-3)32-20-23-13-9-6-10-14-23/h5-17,21H,4,18-20H2,1-3H3,(H,28,30)
InChIKeyLOLBZXCZJJWTHW-UHFFFAOYSA-N
XLogP5.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
CID 42708381
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708380
N-butan-2-yl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 42704361
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
N-butan-2-yl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methylbenzamide
CID 42701836
3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119690822
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 42708379) is 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is CCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is LOLBZXCZJJWTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-21(2)29(27(30)28-18-22-11-7-5-8-12-22)19-24-15-16-25(26(17-24)31-3)32-20-23-13-9-6-10-14-23/h5-17,21H,4,18-20H2,1-3H3,(H,28,30).
What are the key properties of 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 432.56 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 42708379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).