4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline

C21H32N4O2 — CID 145385526

IUPAC4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESC=C(/C=N/C=C(\C)Nc1ccc(OC)c(OCCCN2CCCC2)c1)NC
InChIInChI=1S/C21H32N4O2/c1-17(22-3)15-23-16-18(2)24-19-8-9-20(26-4)21(14-19)27-13-7-12-25-10-5-6-11-25/h8-9,14-16,22,24H,1,5-7,10-13H2,2-4H3/b18-16+,23-15+
InChIKeyCWQWGRYUJAUZEA-XWZQQIMHSA-N
MW372.51 g/mol
LogP3.64
Rot. Bonds11

About 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline

4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline (PubChem CID 145385526) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline.

Molecular Properties

Compound Name4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline
PubChem CID145385526
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESC=C(/C=N/C=C(\C)Nc1ccc(OC)c(OCCCN2CCCC2)c1)NC
InChIInChI=1S/C21H32N4O2/c1-17(22-3)15-23-16-18(2)24-19-8-9-20(26-4)21(14-19)27-13-7-12-25-10-5-6-11-25/h8-9,14-16,22,24H,1,5-7,10-13H2,2-4H3/b18-16+,23-15+
InChIKeyCWQWGRYUJAUZEA-XWZQQIMHSA-N
XLogP3.64
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate
CID 142076360
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 109033634
1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 71462874
5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71206243
N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine
CID 166650087
N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7H-pyrrolo[3,4-b]pyridin-4-amine
CID 158636499
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylethanamine
CID 61493746
N-[[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 22680522
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 78936711

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline?
The IUPAC name of 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline (CID 145385526) is 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline.
What is the SMILES notation for 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline?
The canonical SMILES for 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline is C=C(/C=N/C=C(\C)Nc1ccc(OC)c(OCCCN2CCCC2)c1)NC.
What is the InChIKey of 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline?
The InChIKey is CWQWGRYUJAUZEA-XWZQQIMHSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-17(22-3)15-23-16-18(2)24-19-8-9-20(26-4)21(14-19)27-13-7-12-25-10-5-6-11-25/h8-9,14-16,22,24H,1,5-7,10-13H2,2-4H3/b18-16+,23-15+.
What are the key properties of 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline?
4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline has a molecular weight of 372.51 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-1-[2-(methylamino)prop-2-enylideneamino]prop-1-en-2-yl]-3-(3-pyrrolidin-1-ylpropoxy)aniline is sourced from PubChem (CID 145385526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).