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

C26H29FN2O3 — CID 42708380

IUPAC1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H29FN2O3/c1-4-19(2)29(26(30)28-23-13-9-8-12-22(23)27)17-21-14-15-24(25(16-21)31-3)32-18-20-10-6-5-7-11-20/h5-16,19H,4,17-18H2,1-3H3,(H,28,30)
InChIKeyVMWVLAOFHYGNGT-UHFFFAOYSA-N
MW436.53 g/mol
LogP6.25
Rot. Bonds9

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

1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 42708380) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
PubChem CID42708380
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C26H29FN2O3/c1-4-19(2)29(26(30)28-23-13-9-8-12-22(23)27)17-21-14-15-24(25(16-21)31-3)32-18-20-10-6-5-7-11-20/h5-16,19H,4,17-18H2,1-3H3,(H,28,30)
InChIKeyVMWVLAOFHYGNGT-UHFFFAOYSA-N
XLogP6.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butan-2-yl-3-(2-fluorophenyl)-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
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
N-butan-2-yl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 42704361
[2-(2-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434510
N-butan-2-yl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methylbenzamide
CID 42701836
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399
3-(4-methoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 3706770
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 108891607
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
1-benzyl-3-(2-fluorophenyl)-1-(1-hydroxy-3-methylbutan-2-yl)urea
CID 111430106

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 42708380) is 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is CCC(C)N(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is VMWVLAOFHYGNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-4-19(2)29(26(30)28-23-13-9-8-12-22(23)27)17-21-14-15-24(25(16-21)31-3)32-18-20-10-6-5-7-11-20/h5-16,19H,4,17-18H2,1-3H3,(H,28,30).
What are the key properties of 1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
1-butan-2-yl-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 436.53 g/mol, XLogP of 6.25, 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-3-(2-fluorophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 42708380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).