N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide

C25H28N6O4 — CID 135702971

IUPACN-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ncc[nH]2)cc1OC
InChIInChI=1S/C25H28N6O4/c1-34-21-9-6-17(14-22(21)35-2)24(32)29-20-8-7-18(31-12-4-3-5-13-31)15-19(20)25(33)30-28-16-23-26-10-11-27-23/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)(H,29,32)(H,30,33)/b28-16+
InChIKeyVBIDEVHHVZRRBA-LQKURTRISA-N
MW476.54 g/mol
LogP3.43
Rot. Bonds8

About N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide

N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide (PubChem CID 135702971) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide
PubChem CID135702971
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC NameN-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ncc[nH]2)cc1OC
InChIInChI=1S/C25H28N6O4/c1-34-21-9-6-17(14-22(21)35-2)24(32)29-20-8-7-18(31-12-4-3-5-13-31)15-19(20)25(33)30-28-16-23-26-10-11-27-23/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)(H,29,32)(H,30,33)/b28-16+
InChIKeyVBIDEVHHVZRRBA-LQKURTRISA-N
XLogP3.43
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
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

N-(2-fluoro-5-pyrrolidin-1-ylphenyl)-3,4-dimethoxybenzamide
CID 110361803
3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6886720
4-hydroxy-N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 126243453
3-methoxy-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42039924
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625
N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637300
3,4-dimethoxy-N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]benzamide
CID 9232157
N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637861
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340
N-[4-chloro-2-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23108097
N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637959
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzamide
CID 23107796

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide (CID 135702971) is N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ncc[nH]2)cc1OC.
What is the InChIKey of N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is VBIDEVHHVZRRBA-LQKURTRISA-N. The full InChI is InChI=1S/C25H28N6O4/c1-34-21-9-6-17(14-22(21)35-2)24(32)29-20-8-7-18(31-12-4-3-5-13-31)15-19(20)25(33)30-28-16-23-26-10-11-27-23/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)(H,29,32)(H,30,33)/b28-16+.
What are the key properties of N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide?
N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 476.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135702971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).