N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine

C37H60F2N4O2 — CID 143238894

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine
SMILESC/C=C\C(=C/C)CCCN.C=CN(CC)C1(C(=O)N(C)CC2=CCCC=C2)CC(=C)CC(C)C1.NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C21H32N2O.C9H17N.C7H11F2NO/c1-6-23(7-2)21(14-17(3)13-18(4)15-21)20(24)22(5)16-19-11-9-8-10-12-19;1-3-6-9(4-2)7-5-8-10;8-7(9)3-1-5(2-4-7)6(10)11/h6,9,11-12,18H,1,3,7-8,10,13-16H2,2,4-5H3;3-4,6H,5,7-8,10H2,1-2H3;5H,1-4H2,(H2,10,11)/b;6-3-,9-4+;
InChIKeySEOXQXIZZKJXAW-ODNHCADGSA-N
MW630.91 g/mol
LogP7.85
Rot. Bonds11

About N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine

N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine (PubChem CID 143238894) has the molecular formula C37H60F2N4O2 and a molecular weight of 630.91 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine
PubChem CID143238894
Molecular FormulaC37H60F2N4O2
Molecular Weight630.91 g/mol
Exact Mass630.47
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine
SMILESC/C=C\C(=C/C)CCCN.C=CN(CC)C1(C(=O)N(C)CC2=CCCC=C2)CC(=C)CC(C)C1.NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C21H32N2O.C9H17N.C7H11F2NO/c1-6-23(7-2)21(14-17(3)13-18(4)15-21)20(24)22(5)16-19-11-9-8-10-12-19;1-3-6-9(4-2)7-5-8-10;8-7(9)3-1-5(2-4-7)6(10)11/h6,9,11-12,18H,1,3,7-8,10,13-16H2,2,4-5H3;3-4,6H,5,7-8,10H2,1-2H3;5H,1-4H2,(H2,10,11)/b;6-3-,9-4+;
InChIKeySEOXQXIZZKJXAW-ODNHCADGSA-N
XLogP7.85
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine with MolForge

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Related Compounds

N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylethenamine
CID 167485874
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
2,3-dimethylbut-1-ene;2-(3-methyl-4-methylideneheptyl)cyclohexa-1,3-diene;1-methyl-2-propylcyclopentan-1-amine;prop-1-ene
CID 143682122
1-[1-(dimethylamino)-4-methylcyclohexyl]but-3-en-1-one
CID 79066766
N-(3-aminopropyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide
CID 102873906
(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
CID 70589398
1-[(Z,4Z)-4-ethylidenehept-5-enyl]-4-methylpiperidine
CID 143745628
[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate
CID 145349001
1-(aminomethyl)-N-[(4-bromophenyl)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 115441678
(1-ethyl-3-methyl-5-methylidenecyclohexyl)methanamine
CID 170198039
1-(aminomethyl)-N-butyl-N,4-dimethylcyclohexane-1-carboxamide
CID 115441330
1-(aminomethyl)-N-methyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 80587212

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine (CID 143238894) is N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine is C/C=C\C(=C/C)CCCN.C=CN(CC)C1(C(=O)N(C)CC2=CCCC=C2)CC(=C)CC(C)C1.NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine?
The InChIKey is SEOXQXIZZKJXAW-ODNHCADGSA-N. The full InChI is InChI=1S/C21H32N2O.C9H17N.C7H11F2NO/c1-6-23(7-2)21(14-17(3)13-18(4)15-21)20(24)22(5)16-19-11-9-8-10-12-19;1-3-6-9(4-2)7-5-8-10;8-7(9)3-1-5(2-4-7)6(10)11/h6,9,11-12,18H,1,3,7-8,10,13-16H2,2,4-5H3;3-4,6H,5,7-8,10H2,1-2H3;5H,1-4H2,(H2,10,11)/b;6-3-,9-4+;.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine has a molecular weight of 630.91 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-1-[ethenyl(ethyl)amino]-N,3-dimethyl-5-methylidenecyclohexane-1-carboxamide;4,4-difluorocyclohexane-1-carboxamide;(Z,4Z)-4-ethylidenehept-5-en-1-amine is sourced from PubChem (CID 143238894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).