N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide

C17H27N7 — CID 123385845

IUPACN'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/C(/C=C/C1=CCCC=N1)=N/C)N1CCN(C)CC1
InChIInChI=1S/C17H27N7/c1-20-17(7-6-14-5-3-4-8-21-14)22-15(18)13-16(19)24-11-9-23(2)10-12-24/h5-8,19H,3-4,9-13H2,1-2H3,(H2,18,20,22)/b7-6+,19-16+
InChIKeyKQZYWAAMYAQIPW-OXZWPIFVSA-N
MW329.45 g/mol
LogP1.29
Rot. Bonds4

About N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide

N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (PubChem CID 123385845) has the molecular formula C17H27N7 and a molecular weight of 329.45 g/mol. Its IUPAC name is N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
PubChem CID123385845
Molecular FormulaC17H27N7
Molecular Weight329.45 g/mol
Exact Mass329.23
IUPAC NameN'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/C(/C=C/C1=CCCC=N1)=N/C)N1CCN(C)CC1
InChIInChI=1S/C17H27N7/c1-20-17(7-6-14-5-3-4-8-21-14)22-15(18)13-16(19)24-11-9-23(2)10-12-24/h5-8,19H,3-4,9-13H2,1-2H3,(H2,18,20,22)/b7-6+,19-16+
InChIKeyKQZYWAAMYAQIPW-OXZWPIFVSA-N
XLogP1.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine
CID 142085184
N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)-6,7-dihydroquinazolin-4-yl]propane-1,3-diamine
CID 143397266
3-[[(6E)-6-[(Z)-but-2-enylidene]-2-(piperazin-1-ylmethyl)-1H-pyrimidin-4-ylidene]amino]-N,N-dimethylpropan-1-amine
CID 143397540

Frequently Asked Questions

What is the IUPAC name of N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (CID 123385845) is N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is [H]/N=C(\C/C(N)=N/C(/C=C/C1=CCCC=N1)=N/C)N1CCN(C)CC1.
What is the InChIKey of N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The InChIKey is KQZYWAAMYAQIPW-OXZWPIFVSA-N. The full InChI is InChI=1S/C17H27N7/c1-20-17(7-6-14-5-3-4-8-21-14)22-15(18)13-16(19)24-11-9-23(2)10-12-24/h5-8,19H,3-4,9-13H2,1-2H3,(H2,18,20,22)/b7-6+,19-16+.
What are the key properties of N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide has a molecular weight of 329.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-[(E)-2-(3,4-dihydropyridin-6-yl)ethenyl]-N-methylcarbonimidoyl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 123385845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).