N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide

C22H30N4O3 — CID 135517407

IUPACN-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCCN2/N=C/c2ccc[nH]2)cc1OCC(C)C
InChIInChI=1S/C22H30N4O3/c1-16(2)15-29-21-13-17(9-10-20(21)28-3)25-22(27)19-8-4-5-12-26(19)24-14-18-7-6-11-23-18/h6-7,9-11,13-14,16,19,23H,4-5,8,12,15H2,1-3H3,(H,25,27)/b24-14+
InChIKeyLVGVWLMEYFKVNF-ZVHZXABRSA-N
MW398.51 g/mol
LogP3.89
Rot. Bonds8

About N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide

N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide (PubChem CID 135517407) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
PubChem CID135517407
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCCN2/N=C/c2ccc[nH]2)cc1OCC(C)C
InChIInChI=1S/C22H30N4O3/c1-16(2)15-29-21-13-17(9-10-20(21)28-3)25-22(27)19-8-4-5-12-26(19)24-14-18-7-6-11-23-18/h6-7,9-11,13-14,16,19,23H,4-5,8,12,15H2,1-3H3,(H,25,27)/b24-14+
InChIKeyLVGVWLMEYFKVNF-ZVHZXABRSA-N
XLogP3.89
TPSA78.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(Z)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 40586803
(2S)-1-amino-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 767221
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
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 1119532
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 110194147
[1-(pyridin-2-ylmethylideneamino)piperidin-2-yl] N-[4-methoxy-3-(2-methylpropoxy)phenyl]carbamate
CID 91495196
methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate
CID 91465128
1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 110194215
N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 10341505
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide
CID 110173562
N-(4-acetamidophenyl)-1-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 110194218

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide?
The IUPAC name of N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide (CID 135517407) is N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide?
The canonical SMILES for N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide is COc1ccc(NC(=O)C2CCCCN2/N=C/c2ccc[nH]2)cc1OCC(C)C.
What is the InChIKey of N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide?
The InChIKey is LVGVWLMEYFKVNF-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(2)15-29-21-13-17(9-10-20(21)28-3)25-22(27)19-8-4-5-12-26(19)24-14-18-7-6-11-23-18/h6-7,9-11,13-14,16,19,23H,4-5,8,12,15H2,1-3H3,(H,25,27)/b24-14+.
What are the key properties of N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide?
N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide is sourced from PubChem (CID 135517407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).