3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide

C18H28N4 — CID 142910010

IUPAC3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide
SMILESCCC(/N=C(\N)CCC1=CC=CCC=C1)=N\C1CCNCC1
InChIInChI=1S/C18H28N4/c1-2-18(21-16-11-13-20-14-12-16)22-17(19)10-9-15-7-5-3-4-6-8-15/h3,5-8,16,20H,2,4,9-14H2,1H3,(H2,19,21,22)
InChIKeyIFRCBXYJPWANGG-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.13
Rot. Bonds5

About 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide

3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide (PubChem CID 142910010) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide.

Molecular Properties

Compound Name3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide
PubChem CID142910010
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide
SMILESCCC(/N=C(\N)CCC1=CC=CCC=C1)=N\C1CCNCC1
InChIInChI=1S/C18H28N4/c1-2-18(21-16-11-13-20-14-12-16)22-17(19)10-9-15-7-5-3-4-6-8-15/h3,5-8,16,20H,2,4,9-14H2,1H3,(H2,19,21,22)
InChIKeyIFRCBXYJPWANGG-UHFFFAOYSA-N
XLogP3.13
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.13
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'}

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Related Compounds

(E,2Z)-3,4-diamino-N'-methyl-2-(4-methylidenepiperidin-3-ylidene)pent-3-enimidamide
CID 122468315
(2Z)-3,4-diamino-N'-methyl-2-(4-methylidenepiperidin-3-ylidene)pentanimidamide
CID 122468376
N'-[C-(cyclohepta-1,3,6-trien-1-ylmethyl)-N-ethylcarbonimidoyl]piperidine-4-carboximidamide
CID 142909241
N-[1-amino-2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]ethylidene]-N'-piperidin-4-ylpropanimidamide
CID 142909327
(4Z)-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)octa-4,7-dienimidamide
CID 142909332
N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine
CID 177223318
(9aS)-N,N-diethyl-7,8,9,9a-tetrahydro-6H-pyrido[2,3-d]azepin-2-amine
CID 24959264
4-(methylamino)-N'-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]azepan-4-yl]butanimidamide
CID 167460493

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide?
The IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide (CID 142910010) is 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide.
What is the SMILES notation for 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide?
The canonical SMILES for 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide is CCC(/N=C(\N)CCC1=CC=CCC=C1)=N\C1CCNCC1.
What is the InChIKey of 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide?
The InChIKey is IFRCBXYJPWANGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-2-18(21-16-11-13-20-14-12-16)22-17(19)10-9-15-7-5-3-4-6-8-15/h3,5-8,16,20H,2,4,9-14H2,1H3,(H2,19,21,22).
What are the key properties of 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide?
3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide has a molecular weight of 300.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide is sourced from PubChem (CID 142910010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).