1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea

C26H29N3O5 — CID 42705090

IUPAC1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
SMILESCCCCN(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O5/c1-3-4-16-28(26(30)27-22-11-13-23(14-12-22)29(31)32)18-21-10-15-24(25(17-21)33-2)34-19-20-8-6-5-7-9-20/h5-15,17H,3-4,16,18-19H2,1-2H3,(H,27,30)
InChIKeyLJQYQDZCLIQVIZ-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.02
Rot. Bonds11

About 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea

1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea (PubChem CID 42705090) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
PubChem CID42705090
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
SMILESCCCCN(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O5/c1-3-4-16-28(26(30)27-22-11-13-23(14-12-22)29(31)32)18-21-10-15-24(25(17-21)33-2)34-19-20-8-6-5-7-9-20/h5-15,17H,3-4,16,18-19H2,1-2H3,(H,27,30)
InChIKeyLJQYQDZCLIQVIZ-UHFFFAOYSA-N
XLogP6.02
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
N-butyl-2-ethyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexanamide
CID 42705071
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23794044
ethyl 4-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 42708428
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
3-(4-ethoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 3346808
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
(4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114771
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea (CID 42705090) is 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea is CCCCN(Cc1ccc(OCc2ccccc2)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The InChIKey is LJQYQDZCLIQVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-4-16-28(26(30)27-22-11-13-23(14-12-22)29(31)32)18-21-10-15-24(25(17-21)33-2)34-19-20-8-6-5-7-9-20/h5-15,17H,3-4,16,18-19H2,1-2H3,(H,27,30).
What are the key properties of 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea has a molecular weight of 463.53 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42705090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).