N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine

C23H33N3 — CID 123203138

IUPACN-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine
SMILESC=NC(C)=C1CC(C2=CCCC=C2C)CCC1NC(C)C1=CN=CCC1
InChIInChI=1S/C23H33N3/c1-16-8-5-6-10-21(16)19-11-12-23(22(14-19)18(3)24-4)26-17(2)20-9-7-13-25-15-20/h8,10,13,15,17,19,23,26H,4-7,9,11-12,14H2,1-3H3
InChIKeyIDEXHLBQKUQBDG-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.52
Rot. Bonds5

About N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine

N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine (PubChem CID 123203138) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine
PubChem CID123203138
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC NameN-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine
SMILESC=NC(C)=C1CC(C2=CCCC=C2C)CCC1NC(C)C1=CN=CCC1
InChIInChI=1S/C23H33N3/c1-16-8-5-6-10-21(16)19-11-12-23(22(14-19)18(3)24-4)26-17(2)20-9-7-13-25-15-20/h8,10,13,15,17,19,23,26H,4-7,9,11-12,14H2,1-3H3
InChIKeyIDEXHLBQKUQBDG-UHFFFAOYSA-N
XLogP5.52
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
CID 67951720
6-Butyl-1,5,6,7,8,10b-hexahydro-1,10-phenanthroline
CID 68225227
N-methyl-1-[(E)-1-(propylideneamino)prop-1-en-2-yl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-amine
CID 68305612
9-methyl-2-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine
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6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine
CID 71188856
N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine
CID 88530086
(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine
CID 88933588
N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine
CID 88933640
N-[(5Z,6E)-6-(aminomethylidene)-3-(5-ethyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085439
(3Z,5E)-N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-6-methyl-1,2,10,10a-tetrahydro-1-benzazocin-7-amine
CID 89530976
(4Z,6E)-N-cyclohex-2-en-1-yl-2-[4-(2,3-dihydropyridin-4-yl)cyclohex-3-en-1-yl]-3,7-dimethyl-2-azabicyclo[6.3.1]dodeca-4,6,10-trien-9-amine
CID 89531199
1-cyclohexyl-N-(2,5-dihydropyridin-4-ylmethyl)propan-2-amine
CID 123222540

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine?
The IUPAC name of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine (CID 123203138) is N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine.
What is the SMILES notation for N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine?
The canonical SMILES for N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine is C=NC(C)=C1CC(C2=CCCC=C2C)CCC1NC(C)C1=CN=CCC1.
What is the InChIKey of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine?
The InChIKey is IDEXHLBQKUQBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3/c1-16-8-5-6-10-21(16)19-11-12-23(22(14-19)18(3)24-4)26-17(2)20-9-7-13-25-15-20/h8,10,13,15,17,19,23,26H,4-7,9,11-12,14H2,1-3H3.
What are the key properties of N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine?
N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine has a molecular weight of 351.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydropyridin-5-yl)ethyl]-4-(6-methylcyclohexa-1,5-dien-1-yl)-2-[1-(methylideneamino)ethylidene]cyclohexan-1-amine is sourced from PubChem (CID 123203138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).