N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide

C13H23N3 — CID 176529429

IUPACN-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide
SMILES[H]/N=C(/N/C(CC1CC=CCC1)=N\C)C(C)C
InChIInChI=1S/C13H23N3/c1-10(2)13(14)16-12(15-3)9-11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3,(H2,14,15,16)
InChIKeyAPNXFXLUQCCVDU-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.98
Rot. Bonds3

About N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide

N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide (PubChem CID 176529429) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide.

Molecular Properties

Compound NameN-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide
PubChem CID176529429
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide
SMILES[H]/N=C(/N/C(CC1CC=CCC1)=N\C)C(C)C
InChIInChI=1S/C13H23N3/c1-10(2)13(14)16-12(15-3)9-11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3,(H2,14,15,16)
InChIKeyAPNXFXLUQCCVDU-UHFFFAOYSA-N
XLogP2.98
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide?
The IUPAC name of N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide (CID 176529429) is N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide.
What is the SMILES notation for N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide?
The canonical SMILES for N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide is [H]/N=C(/N/C(CC1CC=CCC1)=N\C)C(C)C.
What is the InChIKey of N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide?
The InChIKey is APNXFXLUQCCVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-10(2)13(14)16-12(15-3)9-11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3,(H2,14,15,16).
What are the key properties of N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide?
N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide has a molecular weight of 221.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-(cyclohex-3-en-1-ylmethyl)-N-methylcarbonimidoyl]-2-methylpropanimidamide is sourced from PubChem (CID 176529429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).