ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide

C21H36N4 — CID 143604854

IUPACethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC.CCC1=C/C=C\C=C/C=C\1N/C(=N/C)N1CCNCC1C(C)C
InChIInChI=1S/C19H30N4.C2H6/c1-5-16-10-8-6-7-9-11-17(16)22-19(20-4)23-13-12-21-14-18(23)15(2)3;1-2/h6-11,15,18,21H,5,12-14H2,1-4H3,(H,20,22);1-2H3/b7-6-,8-6-,9-7-,10-8-,11-9-,16-10-,17-11+,17-16+;
InChIKeyPVHHTRAJNPCTBE-XNFVFUKQSA-N
MW344.55 g/mol
LogP3.86
Rot. Bonds3

About ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide

ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 143604854) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Nameethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID143604854
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Nameethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCC.CCC1=C/C=C\C=C/C=C\1N/C(=N/C)N1CCNCC1C(C)C
InChIInChI=1S/C19H30N4.C2H6/c1-5-16-10-8-6-7-9-11-17(16)22-19(20-4)23-13-12-21-14-18(23)15(2)3;1-2/h6-11,15,18,21H,5,12-14H2,1-4H3,(H,20,22);1-2H3/b7-6-,8-6-,9-7-,10-8-,11-9-,16-10-,17-11+,17-16+;
InChIKeyPVHHTRAJNPCTBE-XNFVFUKQSA-N
XLogP3.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide with MolForge

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Related Compounds

methyl-[4-methyl-5-[(2E,4Z,6R)-6-methylocta-2,4-dien-2-yl]-2-piperazin-1-yl-4H-pyrimidin-3-yl]diazene
CID 88907781
(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine
CID 126519234
1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine
CID 130374478
ethane;N'-ethyl-N'-(3-ethyl-6-methylidene-5,7-dihydro-4H-pyrido[4,3-d][1,3]diazepin-2-yl)-N-methylethane-1,2-diamine
CID 141771398
ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane
CID 144862240
6-methylidene-5-[(Z)-3-methylpent-1-enyl]-4-piperazin-1-yl-1H-pyrimidine
CID 172616648
4-(1,4,4a,8a-tetrahydroquinoxalin-2-yl)-N'-methanimidoyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 176539405
1-Cyclopent-3-en-1-yl-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109770180
1-Cyclopent-3-en-1-yl-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109770181
1-Cyclopent-3-en-1-yl-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109770854
1-Cyclopent-3-en-1-yl-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109770855
N'-ethyl-N'-(3-ethyl-6-methylidene-5,7-dihydro-4H-pyrido[4,3-d][1,3]diazepin-2-yl)-N-methylethane-1,2-diamine
CID 141771399

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide (CID 143604854) is ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide is CC.CCC1=C/C=C\C=C/C=C\1N/C(=N/C)N1CCNCC1C(C)C.
What is the InChIKey of ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is PVHHTRAJNPCTBE-XNFVFUKQSA-N. The full InChI is InChI=1S/C19H30N4.C2H6/c1-5-16-10-8-6-7-9-11-17(16)22-19(20-4)23-13-12-21-14-18(23)15(2)3;1-2/h6-11,15,18,21H,5,12-14H2,1-4H3,(H,20,22);1-2H3/b7-6-,8-6-,9-7-,10-8-,11-9-,16-10-,17-11+,17-16+;.
What are the key properties of ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide?
ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 344.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 143604854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).