N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide

C17H30N6 — CID 165095228

IUPACN'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(C(N)=N/C(N)=N/C2=CC=C(CCN)CC2C)CC1
InChIInChI=1S/C17H30N6/c1-12-6-9-23(10-7-12)17(20)22-16(19)21-15-4-3-14(5-8-18)11-13(15)2/h3-4,12-13H,5-11,18H2,1-2H3,(H4,19,20,21,22)
InChIKeyXJSBDRSXIJNBRB-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.55
Rot. Bonds3

About N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide

N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 165095228) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide
PubChem CID165095228
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC NameN'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(C(N)=N/C(N)=N/C2=CC=C(CCN)CC2C)CC1
InChIInChI=1S/C17H30N6/c1-12-6-9-23(10-7-12)17(20)22-16(19)21-15-4-3-14(5-8-18)11-13(15)2/h3-4,12-13H,5-11,18H2,1-2H3,(H4,19,20,21,22)
InChIKeyXJSBDRSXIJNBRB-UHFFFAOYSA-N
XLogP1.55
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
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

3-Propyl-5,6,6a,7-tetrahydroperimidin-2-amine
CID 89636909
6-(1-Methylpiperidin-4-yl)-1,4-dihydropyrimidin-2-amine
CID 118303286
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine
CID 163418877
1-(4-Aminocyclohex-2-en-1-yl)-2-[6-(4-methylcyclohex-3-en-1-yl)-1,2-dihydropyridin-2-yl]guanidine
CID 173890090
1-[3-Methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine
CID 142583906

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide (CID 165095228) is N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide is CC1CCN(C(N)=N/C(N)=N/C2=CC=C(CCN)CC2C)CC1.
What is the InChIKey of N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is XJSBDRSXIJNBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c1-12-6-9-23(10-7-12)17(20)22-16(19)21-15-4-3-14(5-8-18)11-13(15)2/h3-4,12-13H,5-11,18H2,1-2H3,(H4,19,20,21,22).
What are the key properties of N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide?
N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 318.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 165095228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).