1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea

C17H18ClN3O4 — CID 19172582

IUPAC1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)Nc2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C17H18ClN3O4/c1-23-14-7-11(8-15(24-2)16(14)25-3)10-19-21-17(22)20-13-6-4-5-12(18)9-13/h4-10H,1-3H3,(H2,20,21,22)/b19-10+
InChIKeyZZIQBHKZSJZCDI-VXLYETTFSA-N
MW363.80 g/mol
LogP3.52
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea

1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea (PubChem CID 19172582) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
PubChem CID19172582
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)Nc2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C17H18ClN3O4/c1-23-14-7-11(8-15(24-2)16(14)25-3)10-19-21-17(22)20-13-6-4-5-12(18)9-13/h4-10H,1-3H3,(H2,20,21,22)/b19-10+
InChIKeyZZIQBHKZSJZCDI-VXLYETTFSA-N
XLogP3.52
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]urea
CID 110534842
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 136693036
1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea
CID 110531661
1-(3-chlorophenyl)-3-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]urea
CID 110533106
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
1-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110533512
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043
N-(3-chlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3102361
N-(3-chlorophenyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108987070
1-(3-chlorophenyl)-3-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]urea
CID 110536127

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea (CID 19172582) is 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(=O)Nc2cccc(Cl)c2)cc(OC)c1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
The InChIKey is ZZIQBHKZSJZCDI-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-23-14-7-11(8-15(24-2)16(14)25-3)10-19-21-17(22)20-13-6-4-5-12(18)9-13/h4-10H,1-3H3,(H2,20,21,22)/b19-10+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea?
1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea has a molecular weight of 363.80 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 19172582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).