N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline

C27H34FN3O — CID 123375945

IUPACN-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline
SMILESCOc1cc(-c2cc(C)ccc2F)cc(/C(C)=N/CC(C)C)c1NC(C)C1=CN=CCC1
InChIInChI=1S/C27H34FN3O/c1-17(2)15-30-20(5)23-13-22(24-12-18(3)9-10-25(24)28)14-26(32-6)27(23)31-19(4)21-8-7-11-29-16-21/h9-14,16-17,19,31H,7-8,15H2,1-6H3/b30-20+
InChIKeyJGJDPXGHXIPCEZ-TWKHWXDSSA-N
MW435.59 g/mol
LogP6.82
Rot. Bonds8

About N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline

N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline (PubChem CID 123375945) has the molecular formula C27H34FN3O and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline.

Molecular Properties

Compound NameN-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline
PubChem CID123375945
Molecular FormulaC27H34FN3O
Molecular Weight435.59 g/mol
Exact Mass435.27
IUPAC NameN-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline
SMILESCOc1cc(-c2cc(C)ccc2F)cc(/C(C)=N/CC(C)C)c1NC(C)C1=CN=CCC1
InChIInChI=1S/C27H34FN3O/c1-17(2)15-30-20(5)23-13-22(24-12-18(3)9-10-25(24)28)14-26(32-6)27(23)31-19(4)21-8-7-11-29-16-21/h9-14,16-17,19,31H,7-8,15H2,1-6H3/b30-20+
InChIKeyJGJDPXGHXIPCEZ-TWKHWXDSSA-N
XLogP6.82
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline?
The IUPAC name of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline (CID 123375945) is N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline.
What is the SMILES notation for N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline?
The canonical SMILES for N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline is COc1cc(-c2cc(C)ccc2F)cc(/C(C)=N/CC(C)C)c1NC(C)C1=CN=CCC1.
What is the InChIKey of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline?
The InChIKey is JGJDPXGHXIPCEZ-TWKHWXDSSA-N. The full InChI is InChI=1S/C27H34FN3O/c1-17(2)15-30-20(5)23-13-22(24-12-18(3)9-10-25(24)28)14-26(32-6)27(23)31-19(4)21-8-7-11-29-16-21/h9-14,16-17,19,31H,7-8,15H2,1-6H3/b30-20+.
What are the key properties of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline?
N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline has a molecular weight of 435.59 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(2-fluoro-5-methylphenyl)-2-methoxy-6-[C-methyl-N-(2-methylpropyl)carbonimidoyl]aniline is sourced from PubChem (CID 123375945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).