[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate

C21H23N3O5 — CID 2803621

IUPAC[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate
SMILESCOc1ccc(C(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCCC1
InChIInChI=1S/C21H23N3O5/c1-15(22-29-21(25)16-5-8-19(9-6-16)24(26)27)17-7-10-20(28-2)18(13-17)14-23-11-3-4-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyAJLBMOHRWZUQIT-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.78
Rot. Bonds7

About [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate

[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate (PubChem CID 2803621) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate
PubChem CID2803621
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate
SMILESCOc1ccc(C(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCCC1
InChIInChI=1S/C21H23N3O5/c1-15(22-29-21(25)16-5-8-19(9-6-16)24(26)27)17-7-10-20(28-2)18(13-17)14-23-11-3-4-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyAJLBMOHRWZUQIT-UHFFFAOYSA-N
XLogP3.78
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate 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

1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
N-cyclopropyl-N'-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]oxamide
CID 9352623
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9466416
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897

Frequently Asked Questions

What is the IUPAC name of [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate?
The IUPAC name of [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate (CID 2803621) is [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate.
What is the SMILES notation for [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate?
The canonical SMILES for [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate is COc1ccc(C(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCCC1.
What is the InChIKey of [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate?
The InChIKey is AJLBMOHRWZUQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-15(22-29-21(25)16-5-8-19(9-6-16)24(26)27)17-7-10-20(28-2)18(13-17)14-23-11-3-4-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate?
[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate is sourced from PubChem (CID 2803621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).