N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide

C25H23ClN4O6 — CID 5213889

IUPACN-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C25H23ClN4O6/c1-35-22-12-18(21(30(33)34)14-23(22)36-16-17-6-3-2-4-7-17)15-27-29-25(32)11-10-24(31)28-20-9-5-8-19(26)13-20/h2-9,12-15H,10-11,16H2,1H3,(H,28,31)(H,29,32)
InChIKeyXTDBBTCMLMMUDL-UHFFFAOYSA-N
MW510.93 g/mol
LogP4.70
Rot. Bonds11

About N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide

N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide (PubChem CID 5213889) has the molecular formula C25H23ClN4O6 and a molecular weight of 510.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
PubChem CID5213889
Molecular FormulaC25H23ClN4O6
Molecular Weight510.93 g/mol
Exact Mass510.13
IUPAC NameN-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C25H23ClN4O6/c1-35-22-12-18(21(30(33)34)14-23(22)36-16-17-6-3-2-4-7-17)15-27-29-25(32)11-10-24(31)28-20-9-5-8-19(26)13-20/h2-9,12-15H,10-11,16H2,1H3,(H,28,31)(H,29,32)
InChIKeyXTDBBTCMLMMUDL-UHFFFAOYSA-N
XLogP4.70
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.70
H-Bond Donors ≤ 52
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

N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3933311
3-acetamido-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6039924
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 25301252
N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3836904
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3589426
N'-[(5-chloro-2-methoxyphenyl)methylideneamino]-N-phenylbutanediamide
CID 5003294
N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide
CID 3263380
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide
CID 126026562
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide
CID 5101307

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide (CID 5213889) is N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
The InChIKey is XTDBBTCMLMMUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O6/c1-35-22-12-18(21(30(33)34)14-23(22)36-16-17-6-3-2-4-7-17)15-27-29-25(32)11-10-24(31)28-20-9-5-8-19(26)13-20/h2-9,12-15H,10-11,16H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide has a molecular weight of 510.93 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 5213889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).