N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide

C29H31N5O4 — CID 89119428

IUPACN-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(N3CCC(C(=O)N/N=C/c4cccc(OC)c4)CC3)cc2)c1
InChIInChI=1S/C29H31N5O4/c1-37-26-7-3-5-21(17-26)19-30-32-28(35)23-9-11-25(12-10-23)34-15-13-24(14-16-34)29(36)33-31-20-22-6-4-8-27(18-22)38-2/h3-12,17-20,24H,13-16H2,1-2H3,(H,32,35)(H,33,36)/b30-19+,31-20+
InChIKeyRAKVHIVWKFWYSD-LVXWCJCWSA-N
MW513.60 g/mol
LogP3.83
Rot. Bonds9

About N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide

N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 89119428) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide
PubChem CID89119428
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC NameN-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(N3CCC(C(=O)N/N=C/c4cccc(OC)c4)CC3)cc2)c1
InChIInChI=1S/C29H31N5O4/c1-37-26-7-3-5-21(17-26)19-30-32-28(35)23-9-11-25(12-10-23)34-15-13-24(14-16-34)29(36)33-31-20-22-6-4-8-27(18-22)38-2/h3-12,17-20,24H,13-16H2,1-2H3,(H,32,35)(H,33,36)/b30-19+,31-20+
InChIKeyRAKVHIVWKFWYSD-LVXWCJCWSA-N
XLogP3.83
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methoxybenzoyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126011033
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 6898294
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
1-[(4-bromophenyl)methyl]-N-[(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273613
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 126013238
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5418227
1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126010670
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide (CID 89119428) is N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide is COc1cccc(/C=N/NC(=O)c2ccc(N3CCC(C(=O)N/N=C/c4cccc(OC)c4)CC3)cc2)c1.
What is the InChIKey of N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide?
The InChIKey is RAKVHIVWKFWYSD-LVXWCJCWSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-37-26-7-3-5-21(17-26)19-30-32-28(35)23-9-11-25(12-10-23)34-15-13-24(14-16-34)29(36)33-31-20-22-6-4-8-27(18-22)38-2/h3-12,17-20,24H,13-16H2,1-2H3,(H,32,35)(H,33,36)/b30-19+,31-20+.
What are the key properties of N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide?
N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxyphenyl)methylideneamino]-1-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 89119428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).