4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine

C20H34N4 — CID 166164453

IUPAC4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine
SMILESC=C(C)/N=C(/C1=C(N)C=C(C(CCC)CCC)C1)N1CCNCC1
InChIInChI=1S/C20H34N4/c1-5-7-16(8-6-2)17-13-18(19(21)14-17)20(23-15(3)4)24-11-9-22-10-12-24/h14,16,22H,3,5-13,21H2,1-2,4H3/b23-20-
InChIKeyQTPXADIGXBXIDT-ATJXCDBQSA-N
MW330.52 g/mol
LogP3.58
Rot. Bonds7

About 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine

4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine (PubChem CID 166164453) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine.

Molecular Properties

Compound Name4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine
PubChem CID166164453
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine
SMILESC=C(C)/N=C(/C1=C(N)C=C(C(CCC)CCC)C1)N1CCNCC1
InChIInChI=1S/C20H34N4/c1-5-7-16(8-6-2)17-13-18(19(21)14-17)20(23-15(3)4)24-11-9-22-10-12-24/h14,16,22H,3,5-13,21H2,1-2,4H3/b23-20-
InChIKeyQTPXADIGXBXIDT-ATJXCDBQSA-N
XLogP3.58
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-[(2E)-1-[N-but-1-en-2-yl-C-[(E)-1-fluoroprop-1-enyl]carbonimidoyl]-2-(3-methylbutylidene)-4-piperidin-4-ylpyrrol-3-ylidene]methanamine
CID 146504423
1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine
CID 167115679
N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide
CID 178040178
12-dodecyl-4a,5,5a,6,6a,10a-hexahydro-4H-naphtho[2,3-g]pteridine
CID 91002845
1,5-Dimethyl-2-(piperidin-4-ylmethyl)-3a,4-dihydrobenzimidazole
CID 123789944
1-[1-[N-ethenyl-C-[2-methyl-1-(2-methylcyclopenten-1-yl)prop-1-enyl]carbonimidoyl]piperidin-4-yl]-N-methylmethanamine
CID 132062566
N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine
CID 138501692
(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
CID 138511090
(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
CID 139516116
(3Z)-4-[1-[1-(2,3-dihydro-1H-pyrrol-3-yl)ethenyl]piperidin-4-yl]-3-ethylidene-1-heptan-4-ylpyrrol-2-imine
CID 142354944
ethane;1-[1-[N-ethenyl-C-[2-methyl-1-(2-methylcyclopenten-1-yl)prop-1-enyl]carbonimidoyl]piperidin-4-yl]-N-methylmethanamine
CID 144415555
butane;(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide;ethane
CID 144539706

Frequently Asked Questions

What is the IUPAC name of 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine?
The IUPAC name of 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine (CID 166164453) is 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine.
What is the SMILES notation for 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine?
The canonical SMILES for 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine is C=C(C)/N=C(/C1=C(N)C=C(C(CCC)CCC)C1)N1CCNCC1.
What is the InChIKey of 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine?
The InChIKey is QTPXADIGXBXIDT-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H34N4/c1-5-7-16(8-6-2)17-13-18(19(21)14-17)20(23-15(3)4)24-11-9-22-10-12-24/h14,16,22H,3,5-13,21H2,1-2,4H3/b23-20-.
What are the key properties of 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine?
4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine has a molecular weight of 330.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine is sourced from PubChem (CID 166164453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).