1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

C19H22N4O5 — CID 110533308

IUPAC1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(/C=N\NC(=O)Nc2ccccc2C)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C19H22N4O5/c1-12(2)28-18-16(23(25)26)9-14(10-17(18)27-4)11-20-22-19(24)21-15-8-6-5-7-13(15)3/h5-12H,1-4H3,(H2,21,22,24)/b20-11-
InChIKeyXGMXMWVNZJJDSA-JAIQZWGSSA-N
MW386.41 g/mol
LogP3.85
Rot. Bonds7

About 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 110533308) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID110533308
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(/C=N\NC(=O)Nc2ccccc2C)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C19H22N4O5/c1-12(2)28-18-16(23(25)26)9-14(10-17(18)27-4)11-20-22-19(24)21-15-8-6-5-7-13(15)3/h5-12H,1-4H3,(H2,21,22,24)/b20-11-
InChIKeyXGMXMWVNZJJDSA-JAIQZWGSSA-N
XLogP3.85
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926783
1-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136781953
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
1-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6065465
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 110505855
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 110533308) is 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is COc1cc(/C=N\NC(=O)Nc2ccccc2C)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is XGMXMWVNZJJDSA-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-12(2)28-18-16(23(25)26)9-14(10-17(18)27-4)11-20-22-19(24)21-15-8-6-5-7-13(15)3/h5-12H,1-4H3,(H2,21,22,24)/b20-11-.
What are the key properties of 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 386.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 110533308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).