N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide

C14H22N4 — CID 123982802

IUPACN-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide
SMILES[H]/N=C/N=C(\C1=CCC=CC1)N1CCC(NC)CC1
InChIInChI=1S/C14H22N4/c1-16-13-7-9-18(10-8-13)14(17-11-15)12-5-3-2-4-6-12/h2-3,6,11,13,15-16H,4-5,7-10H2,1H3/b15-11+,17-14+
InChIKeyMXQNKFCUTRTXNW-WINJFPGJSA-N
MW246.36 g/mol
LogP1.95
Rot. Bonds3

About N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide

N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide (PubChem CID 123982802) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide.

Molecular Properties

Compound NameN-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide
PubChem CID123982802
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide
SMILES[H]/N=C/N=C(\C1=CCC=CC1)N1CCC(NC)CC1
InChIInChI=1S/C14H22N4/c1-16-13-7-9-18(10-8-13)14(17-11-15)12-5-3-2-4-6-12/h2-3,6,11,13,15-16H,4-5,7-10H2,1H3/b15-11+,17-14+
InChIKeyMXQNKFCUTRTXNW-WINJFPGJSA-N
XLogP1.95
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(C-but-1-enyl-N-methylcarbonimidoyl)piperidin-4-amine
CID 91487969
(3Z)-N-methyl-3-prop-2-enylidenepiperidin-2-imine;propane
CID 143201854
(3Z)-N-methyl-3-[(2E)-penta-2,4-dienylidene]piperidin-2-imine
CID 144497135
N-(1-methylpiperidin-4-yl)-2,3-dihydropyridin-6-amine
CID 147429113
(3Z)-N-methyl-3-propylidenepiperidin-2-imine
CID 147785684
(2Z,3Z)-N'-methyl-2-[(methylideneamino)methylidene]-N-(1-methylpiperidin-4-yl)hexa-3,5-dienimidamide
CID 156349315
N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine
CID 177223318
6-Prop-1-enyl-2-prop-1-en-2-yl-1,4,5,6-tetrahydropyrimidine
CID 70621009

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide?
The IUPAC name of N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide (CID 123982802) is N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide.
What is the SMILES notation for N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide?
The canonical SMILES for N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide is [H]/N=C/N=C(\C1=CCC=CC1)N1CCC(NC)CC1.
What is the InChIKey of N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide?
The InChIKey is MXQNKFCUTRTXNW-WINJFPGJSA-N. The full InChI is InChI=1S/C14H22N4/c1-16-13-7-9-18(10-8-13)14(17-11-15)12-5-3-2-4-6-12/h2-3,6,11,13,15-16H,4-5,7-10H2,1H3/b15-11+,17-14+.
What are the key properties of N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide?
N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide has a molecular weight of 246.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide is sourced from PubChem (CID 123982802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).