3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C17H27N3O — CID 138665989

IUPAC3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(C)CC1)=C(C)C
InChIInChI=1S/C17H27N3O/c1-11(2)13(15(21)20-17(5)9-10-17)12(3)14(18-6)19-16(4)7-8-16/h19H,6-10H2,1-5H3,(H,20,21)/b14-12-
InChIKeyLMXLFYKMSKHMFX-OWBHPGMISA-N
MW289.42 g/mol
LogP3.07
Rot. Bonds6

About 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138665989) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138665989
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(C)CC1)=C(C)C
InChIInChI=1S/C17H27N3O/c1-11(2)13(15(21)20-17(5)9-10-17)12(3)14(18-6)19-16(4)7-8-16/h19H,6-10H2,1-5H3,(H,20,21)/b14-12-
InChIKeyLMXLFYKMSKHMFX-OWBHPGMISA-N
XLogP3.07
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138665989) is 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(C)CC1)=C(C)C.
What is the InChIKey of 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is LMXLFYKMSKHMFX-OWBHPGMISA-N. The full InChI is InChI=1S/C17H27N3O/c1-11(2)13(15(21)20-17(5)9-10-17)12(3)14(18-6)19-16(4)7-8-16/h19H,6-10H2,1-5H3,(H,20,21)/b14-12-.
What are the key properties of 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 289.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylcyclopropyl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138665989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).