1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea

C18H19ClN4O4 — CID 19169360

IUPAC1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea
SMILESCCCCOc1ccc(NC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19ClN4O4/c1-2-3-10-27-15-7-5-14(6-8-15)21-18(24)22-20-12-13-4-9-16(19)17(11-13)23(25)26/h4-9,11-12H,2-3,10H2,1H3,(H2,21,22,24)
InChIKeyZXBCEITZFWPCMR-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.58
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea

1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea (PubChem CID 19169360) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea
PubChem CID19169360
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea
SMILESCCCCOc1ccc(NC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19ClN4O4/c1-2-3-10-27-15-7-5-14(6-8-15)21-18(24)22-20-12-13-4-9-16(19)17(11-13)23(25)26/h4-9,11-12H,2-3,10H2,1H3,(H2,21,22,24)
InChIKeyZXBCEITZFWPCMR-UHFFFAOYSA-N
XLogP4.58
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-butoxyphenyl)-3-[(4-methoxyphenyl)methylideneamino]urea
CID 19165743
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
1-(3-chlorophenyl)-3-[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 110537001
4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 3896584
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-propoxybenzamide
CID 4931391
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
N-(4-chloro-3-nitrophenyl)-4-(4-propylphenoxy)butanamide
CID 19191422
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]oxamide
CID 8931666
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea (CID 19169360) is 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea is CCCCOc1ccc(NC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea?
The InChIKey is ZXBCEITZFWPCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-2-3-10-27-15-7-5-14(6-8-15)21-18(24)22-20-12-13-4-9-16(19)17(11-13)23(25)26/h4-9,11-12H,2-3,10H2,1H3,(H2,21,22,24).
What are the key properties of 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea?
1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea has a molecular weight of 390.83 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 19169360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).