N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide

C11H21N3 — CID 174328464

IUPACN-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide
SMILESC=N/C=C(\CC)N(C)/C(C)=N/C(C)C
InChIInChI=1S/C11H21N3/c1-7-11(8-12-5)14(6)10(4)13-9(2)3/h8-9H,5,7H2,1-4,6H3/b11-8+,13-10+
InChIKeyJBOABGBARYDSSU-QLVLWNPDSA-N
MW195.31 g/mol
LogP2.70
Rot. Bonds4

About N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide

N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide (PubChem CID 174328464) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide.

Molecular Properties

Compound NameN-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide
PubChem CID174328464
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC NameN-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide
SMILESC=N/C=C(\CC)N(C)/C(C)=N/C(C)C
InChIInChI=1S/C11H21N3/c1-7-11(8-12-5)14(6)10(4)13-9(2)3/h8-9H,5,7H2,1-4,6H3/b11-8+,13-10+
InChIKeyJBOABGBARYDSSU-QLVLWNPDSA-N
XLogP2.70
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide?
The IUPAC name of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide (CID 174328464) is N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide.
What is the SMILES notation for N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide?
The canonical SMILES for N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide is C=N/C=C(\CC)N(C)/C(C)=N/C(C)C.
What is the InChIKey of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide?
The InChIKey is JBOABGBARYDSSU-QLVLWNPDSA-N. The full InChI is InChI=1S/C11H21N3/c1-7-11(8-12-5)14(6)10(4)13-9(2)3/h8-9H,5,7H2,1-4,6H3/b11-8+,13-10+.
What are the key properties of N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide?
N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide has a molecular weight of 195.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-1-(methylideneamino)but-1-en-2-yl]-N'-propan-2-ylethanimidamide is sourced from PubChem (CID 174328464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).