7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine

C12H18N4 — CID 123179101

IUPAC7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine
SMILES[H]/N=c1\cccc(N2CCN(C)CC2)cc1N
InChIInChI=1S/C12H18N4/c1-15-5-7-16(8-6-15)10-3-2-4-11(13)12(14)9-10/h2-4,9H,5-8H2,1H3,(H3,13,14)
InChIKeyYDGNVFUGOZZLEP-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.50
Rot. Bonds1

About 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine

7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine (PubChem CID 123179101) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine
PubChem CID123179101
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine
SMILES[H]/N=c1\cccc(N2CCN(C)CC2)cc1N
InChIInChI=1S/C12H18N4/c1-15-5-7-16(8-6-15)10-3-2-4-11(13)12(14)9-10/h2-4,9H,5-8H2,1H3,(H3,13,14)
InChIKeyYDGNVFUGOZZLEP-UHFFFAOYSA-N
XLogP0.50
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4Z)-6-(4-methylpiperazin-1-yl)hepta-1,4-dien-3-imine
CID 123359389
(3Z)-5-(4-methyl-1,4-diazepan-1-yl)hepta-3,5-dien-2-imine
CID 123398474
(3Z)-5-imino-N-methyl-N-propan-2-ylhexa-1,3-dien-2-amine
CID 123420725
(4Z)-6-(4-methylpiperazin-1-yl)hepta-4,6-dien-3-imine
CID 123704792
(3E)-4-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-imine
CID 123708264
(E)-5-(4-methylpiperazin-1-yl)hex-4-en-3-imine
CID 123714224
(4Z)-6-piperazin-1-ylhepta-4,6-dien-3-imine
CID 123790750
N,N-diethyl-2-[4-[(E)-4-iminopent-2-en-2-yl]piperazin-1-yl]ethanamine
CID 123947681
6-(4-Methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine
CID 126604775
5-[1-(4-methylpiperazin-1-yl)ethenyl]-2H-pyrrol-3-amine
CID 129029104
(3E,5Z)-4-(4-methylpiperazin-1-yl)hepta-3,5-dien-2-imine
CID 141805902
1-(1,2-dihydropyridin-6-yl)-N-methylmethanamine;ethane;(Z)-4-iminopent-2-en-1-amine
CID 142289237

Frequently Asked Questions

What is the IUPAC name of 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine (CID 123179101) is 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine is [H]/N=c1\cccc(N2CCN(C)CC2)cc1N.
What is the InChIKey of 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine?
The InChIKey is YDGNVFUGOZZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-15-5-7-16(8-6-15)10-3-2-4-11(13)12(14)9-10/h2-4,9H,5-8H2,1H3,(H3,13,14).
What are the key properties of 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine?
7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine has a molecular weight of 218.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-3-(4-methylpiperazin-1-yl)cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 123179101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).