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

C27H32N2O3 — CID 42708378

IUPAC1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H32N2O3/c1-5-21(3)29(27(30)28-24-14-11-20(2)12-15-24)18-23-13-16-25(26(17-23)31-4)32-19-22-9-7-6-8-10-22/h6-17,21H,5,18-19H2,1-4H3,(H,28,30)
InChIKeyFPALYQYCMHNECG-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.42
Rot. Bonds9

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

1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea (PubChem CID 42708378) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
PubChem CID42708378
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H32N2O3/c1-5-21(3)29(27(30)28-24-14-11-20(2)12-15-24)18-23-13-16-25(26(17-23)31-4)32-19-22-9-7-6-8-10-22/h6-17,21H,5,18-19H2,1-4H3,(H,28,30)
InChIKeyFPALYQYCMHNECG-UHFFFAOYSA-N
XLogP6.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-3-(4-methylphenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707790
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708380
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
CID 42708381
3-(4-methoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 3706770
N-butan-2-yl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 42704361
N-butan-2-yl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methylbenzamide
CID 42701836
1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea
CID 46009645
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea (CID 42708378) is 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea is CCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea?
The InChIKey is FPALYQYCMHNECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-5-21(3)29(27(30)28-24-14-11-20(2)12-15-24)18-23-13-16-25(26(17-23)31-4)32-19-22-9-7-6-8-10-22/h6-17,21H,5,18-19H2,1-4H3,(H,28,30).
What are the key properties of 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea?
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea has a molecular weight of 432.56 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 42708378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).