N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

C21H24N4O4 — CID 110194171

IUPACN-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(/C=N/N2CCCC2C(=O)Nc2ccc(C(N)=O)cc2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-28-18-10-5-14(12-19(18)29-2)13-23-25-11-3-4-17(25)21(27)24-16-8-6-15(7-9-16)20(22)26/h5-10,12-13,17H,3-4,11H2,1-2H3,(H2,22,26)(H,24,27)/b23-13+
InChIKeyRDDHVYQPBKLBMA-YDZHTSKRSA-N
MW396.45 g/mol
LogP2.24
Rot. Bonds7

About N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (PubChem CID 110194171) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
PubChem CID110194171
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(/C=N/N2CCCC2C(=O)Nc2ccc(C(N)=O)cc2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-28-18-10-5-14(12-19(18)29-2)13-23-25-11-3-4-17(25)21(27)24-16-8-6-15(7-9-16)20(22)26/h5-10,12-13,17H,3-4,11H2,1-2H3,(H2,22,26)(H,24,27)/b23-13+
InChIKeyRDDHVYQPBKLBMA-YDZHTSKRSA-N
XLogP2.24
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 10341505
1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 110194215
N-(4-acetamidophenyl)-1-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 110194218
(2R)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(Z)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 40586803
N-(2-carbamoylphenyl)-1-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 110194180
1-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-N-naphthalen-1-ylpiperidine-2-carboxamide
CID 10027240
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
CID 135517407
4-(cyclohexanecarbonylamino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 1013453
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809500
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (CID 110194171) is N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is COc1ccc(/C=N/N2CCCC2C(=O)Nc2ccc(C(N)=O)cc2)cc1OC.
What is the InChIKey of N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The InChIKey is RDDHVYQPBKLBMA-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-18-10-5-14(12-19(18)29-2)13-23-25-11-3-4-17(25)21(27)24-16-8-6-15(7-9-16)20(22)26/h5-10,12-13,17H,3-4,11H2,1-2H3,(H2,22,26)(H,24,27)/b23-13+.
What are the key properties of N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110194171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).