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

C18H31N3O — CID 138666049

IUPAC3-methyl-N-(3-methylbutan-2-yl)-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)NC(C)C(C)C)=C(C)C
InChIInChI=1S/C18H31N3O/c1-11(2)14(6)20-17(22)15(12(3)4)13(5)16(19-8)21-18(7)9-10-18/h11,14,21H,8-10H2,1-7H3,(H,20,22)/b16-13-
InChIKeyBWJMJMJHKCJLNV-SSZFMOIBSA-N
MW305.47 g/mol
LogP3.56
Rot. Bonds7

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

3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138666049) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138666049
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name3-methyl-N-(3-methylbutan-2-yl)-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)NC(C)C(C)C)=C(C)C
InChIInChI=1S/C18H31N3O/c1-11(2)14(6)20-17(22)15(12(3)4)13(5)16(19-8)21-18(7)9-10-18/h11,14,21H,8-10H2,1-7H3,(H,20,22)/b16-13-
InChIKeyBWJMJMJHKCJLNV-SSZFMOIBSA-N
XLogP3.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.56
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-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138666049) is 3-methyl-N-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-(3-methylbutan-2-yl)-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)NC(C)C(C)C)=C(C)C.
What is the InChIKey of 3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is BWJMJMJHKCJLNV-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H31N3O/c1-11(2)14(6)20-17(22)15(12(3)4)13(5)16(19-8)21-18(7)9-10-18/h11,14,21H,8-10H2,1-7H3,(H,20,22)/b16-13-.
What are the key properties of 3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 305.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylbutan-2-yl)-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).