(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline

C30H46N4 — CID 142416683

IUPAC(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
SMILESC1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CC(CNC/C=C/CNC1CCCCC1)NC2
InChIInChI=1S/C21H33N3.C9H13N/c1-3-9-18-15-21(24-16-19(18)10-4-1)17-22-13-7-8-14-23-20-11-5-2-6-12-20;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-10,20-24H,1-2,5-6,11-17H2;5H,1-4,6-7H2/b8-7+;
InChIKeyAFPGTMLYNVMWDC-USRGLUTNSA-N
MW462.73 g/mol
LogP5.56
Rot. Bonds7

About (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline

(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline (PubChem CID 142416683) has the molecular formula C30H46N4 and a molecular weight of 462.73 g/mol. Its IUPAC name is (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline.

Molecular Properties

Compound Name(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
PubChem CID142416683
Molecular FormulaC30H46N4
Molecular Weight462.73 g/mol
Exact Mass462.37
IUPAC Name(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
SMILESC1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CC(CNC/C=C/CNC1CCCCC1)NC2
InChIInChI=1S/C21H33N3.C9H13N/c1-3-9-18-15-21(24-16-19(18)10-4-1)17-22-13-7-8-14-23-20-11-5-2-6-12-20;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-10,20-24H,1-2,5-6,11-17H2;5H,1-4,6-7H2/b8-7+;
InChIKeyAFPGTMLYNVMWDC-USRGLUTNSA-N
XLogP5.56
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline with MolForge

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Related Compounds

Hexahydrodibenzo[b,h][1,6]naphthyridine
CID 168266461
N-(2-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2,3-dihydroquinolin-3-amine
CID 89531216
(E)-N-(cyclohexylmethyl)-N'-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline
CID 142416669
but-3-en-1-amine;(E)-N,N-dimethylpent-2-en-1-amine;ethane;2,3,5,6,7,8-hexahydroquinoline;pentane;2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridine
CID 142416991
N-[1-(1,2-dihydropyridin-2-yl)ethyl]cyclohexanamine;ethane;(Z)-N-ethenyl-3-methylpent-3-en-2-imine
CID 142954096
(Z)-N,N'-dimethyl-4-methylidene-2-[6-[2-(6-methyl-1,2,3,6-tetrahydropyridin-2-yl)-1,4-dihydropyridin-3-yl]-2,3-dihydro-1,5-naphthyridin-3-yl]hept-2-ene-1,7-diamine
CID 156412817
6,9,15,26-Tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-2(7),3,8(13),11,15,17,19,21,23,25-decaene
CID 170518923

Frequently Asked Questions

What is the IUPAC name of (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?
The IUPAC name of (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline (CID 142416683) is (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline.
What is the SMILES notation for (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?
The canonical SMILES for (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline is C1=C2CCCCC2=NCC1.C1=CC2=C(C=CC1)CC(CNC/C=C/CNC1CCCCC1)NC2.
What is the InChIKey of (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?
The InChIKey is AFPGTMLYNVMWDC-USRGLUTNSA-N. The full InChI is InChI=1S/C21H33N3.C9H13N/c1-3-9-18-15-21(24-16-19(18)10-4-1)17-22-13-7-8-14-23-20-11-5-2-6-12-20;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-10,20-24H,1-2,5-6,11-17H2;5H,1-4,6-7H2/b8-7+;.
What are the key properties of (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline?
(E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline has a molecular weight of 462.73 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-cyclohexyl-N-(2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-ylmethyl)but-2-ene-1,4-diamine;2,3,5,6,7,8-hexahydroquinoline is sourced from PubChem (CID 142416683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).