4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide

C33H56N4 — CID 143172566

IUPAC4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide
SMILESC=C(CCCCCC)/C(C)=C/N=C(\N)N1CCC(CN(CC)CC/C(=C/C)C2=C(C)C=CC(C)C2)CC1
InChIInChI=1S/C33H56N4/c1-8-11-12-13-14-27(5)29(7)24-35-33(34)37-21-17-30(18-22-37)25-36(10-3)20-19-31(9-2)32-23-26(4)15-16-28(32)6/h9,15-16,24,26,30H,5,8,10-14,17-23,25H2,1-4,6-7H3,(H2,34,35)/b29-24+,31-9-
InChIKeyPFBWJEMLZCODKL-UKWPGMKRSA-N
MW508.84 g/mol
LogP8.01
Rot. Bonds14

About 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide

4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide (PubChem CID 143172566) has the molecular formula C33H56N4 and a molecular weight of 508.84 g/mol. Its IUPAC name is 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide
PubChem CID143172566
Molecular FormulaC33H56N4
Molecular Weight508.84 g/mol
Exact Mass508.45
IUPAC Name4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide
SMILESC=C(CCCCCC)/C(C)=C/N=C(\N)N1CCC(CN(CC)CC/C(=C/C)C2=C(C)C=CC(C)C2)CC1
InChIInChI=1S/C33H56N4/c1-8-11-12-13-14-27(5)29(7)24-35-33(34)37-21-17-30(18-22-37)25-36(10-3)20-19-31(9-2)32-23-26(4)15-16-28(32)6/h9,15-16,24,26,30H,5,8,10-14,17-23,25H2,1-4,6-7H3,(H2,34,35)/b29-24+,31-9-
InChIKeyPFBWJEMLZCODKL-UKWPGMKRSA-N
XLogP8.01
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide with MolForge

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Related Compounds

4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine
CID 143172565
3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine
CID 163418877

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide?
The IUPAC name of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide (CID 143172566) is 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide is C=C(CCCCCC)/C(C)=C/N=C(\N)N1CCC(CN(CC)CC/C(=C/C)C2=C(C)C=CC(C)C2)CC1.
What is the InChIKey of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide?
The InChIKey is PFBWJEMLZCODKL-UKWPGMKRSA-N. The full InChI is InChI=1S/C33H56N4/c1-8-11-12-13-14-27(5)29(7)24-35-33(34)37-21-17-30(18-22-37)25-36(10-3)20-19-31(9-2)32-23-26(4)15-16-28(32)6/h9,15-16,24,26,30H,5,8,10-14,17-23,25H2,1-4,6-7H3,(H2,34,35)/b29-24+,31-9-.
What are the key properties of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide?
4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide has a molecular weight of 508.84 g/mol, XLogP of 8.01, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide is sourced from PubChem (CID 143172566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).