1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine

C26H27N3O2 — CID 92658351

IUPAC1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C\c2cc(C)n(-c3cccc4ccccc34)c2C)cc1OC
InChIInChI=1S/C26H27N3O2/c1-18-14-22(17-28-27-16-20-12-13-25(30-3)26(15-20)31-4)19(2)29(18)24-11-7-9-21-8-5-6-10-23(21)24/h5-15,17,27H,16H2,1-4H3/b28-17-
InChIKeyZFOLQGUDVPNKGN-QRQIAZFYSA-N
MW413.52 g/mol
LogP5.39
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine (PubChem CID 92658351) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
PubChem CID92658351
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C\c2cc(C)n(-c3cccc4ccccc34)c2C)cc1OC
InChIInChI=1S/C26H27N3O2/c1-18-14-22(17-28-27-16-20-12-13-25(30-3)26(15-20)31-4)19(2)29(18)24-11-7-9-21-8-5-6-10-23(21)24/h5-15,17,27H,16H2,1-4H3/b28-17-
InChIKeyZFOLQGUDVPNKGN-QRQIAZFYSA-N
XLogP5.39
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245849
N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658375
N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169076
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169061
1-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]methanamine
CID 133169077
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169001
1-(3,4-dimethoxyphenyl)-N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]methanamine
CID 92658133
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169004
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]methanamine
CID 92658541
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-propoxyphenyl)methylideneamino]methanamine
CID 92658395

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine (CID 92658351) is 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine is COc1ccc(CN/N=C\c2cc(C)n(-c3cccc4ccccc34)c2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine?
The InChIKey is ZFOLQGUDVPNKGN-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18-14-22(17-28-27-16-20-12-13-25(30-3)26(15-20)31-4)19(2)29(18)24-11-7-9-21-8-5-6-10-23(21)24/h5-15,17,27H,16H2,1-4H3/b28-17-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine has a molecular weight of 413.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine is sourced from PubChem (CID 92658351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).