1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea

C19H19N5O4 — CID 17493786

IUPAC1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCOc1cccc(C(NC(=O)Nc2cccc([N+](=O)[O-])c2)c2nccn2C)c1
InChIInChI=1S/C19H19N5O4/c1-23-10-9-20-18(23)17(13-5-3-8-16(11-13)28-2)22-19(25)21-14-6-4-7-15(12-14)24(26)27/h3-12,17H,1-2H3,(H2,21,22,25)
InChIKeyIREQHSQBGHWIAM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea

1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea (PubChem CID 17493786) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
PubChem CID17493786
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCOc1cccc(C(NC(=O)Nc2cccc([N+](=O)[O-])c2)c2nccn2C)c1
InChIInChI=1S/C19H19N5O4/c1-23-10-9-20-18(23)17(13-5-3-8-16(11-13)28-2)22-19(25)21-14-6-4-7-15(12-14)24(26)27/h3-12,17H,1-2H3,(H2,21,22,25)
InChIKeyIREQHSQBGHWIAM-UHFFFAOYSA-N
XLogP3.25
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-3-ylurea
CID 41022660
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea
CID 42962122
1-(3-chlorophenyl)-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17492515
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
3-acetamido-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923239
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 36515644
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
CID 36515652
1-(2,4-difluorophenyl)-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390771
1-(2,4-difluorophenyl)-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390772
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943311
1-(3,4-dichlorophenyl)-3-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25325163

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea (CID 17493786) is 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea is COc1cccc(C(NC(=O)Nc2cccc([N+](=O)[O-])c2)c2nccn2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea?
The InChIKey is IREQHSQBGHWIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-23-10-9-20-18(23)17(13-5-3-8-16(11-13)28-2)22-19(25)21-14-6-4-7-15(12-14)24(26)27/h3-12,17H,1-2H3,(H2,21,22,25).
What are the key properties of 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea?
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea has a molecular weight of 381.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 17493786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).