4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide

C27H29N3O6 — CID 6072098

IUPAC4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide
SMILESCOc1ccc(CCCC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1C
InChIInChI=1S/C27H29N3O6/c1-19-15-20(9-13-24(19)34-2)5-4-6-27(31)29-28-17-22-10-14-25(26(16-22)35-3)36-18-21-7-11-23(12-8-21)30(32)33/h7-17H,4-6,18H2,1-3H3,(H,29,31)/b28-17-
InChIKeyXRTIGHWLUJBGOD-QRQIAZFYSA-N
MW491.54 g/mol
LogP4.97
Rot. Bonds12

About 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide

4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide (PubChem CID 6072098) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide
PubChem CID6072098
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide
SMILESCOc1ccc(CCCC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1C
InChIInChI=1S/C27H29N3O6/c1-19-15-20(9-13-24(19)34-2)5-4-6-27(31)29-28-17-22-10-14-25(26(16-22)35-3)36-18-21-7-11-23(12-8-21)30(32)33/h7-17H,4-6,18H2,1-3H3,(H,29,31)/b28-17-
InChIKeyXRTIGHWLUJBGOD-QRQIAZFYSA-N
XLogP4.97
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145340
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 4552059
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(4-methoxy-3-methylphenyl)butanamide
CID 135764227
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
methyl N-[(Z)-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]carbamate
CID 9143032
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3512244
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
2,4-dimethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4218029
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide (CID 6072098) is 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide is COc1ccc(CCCC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide?
The InChIKey is XRTIGHWLUJBGOD-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-19-15-20(9-13-24(19)34-2)5-4-6-27(31)29-28-17-22-10-14-25(26(16-22)35-3)36-18-21-7-11-23(12-8-21)30(32)33/h7-17H,4-6,18H2,1-3H3,(H,29,31)/b28-17-.
What are the key properties of 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide?
4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide has a molecular weight of 491.54 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide is sourced from PubChem (CID 6072098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).