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

C19H31N3O — CID 138665737

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(C(C)C)CC1)=C(C)C
InChIInChI=1S/C19H31N3O/c1-12(2)15(17(23)22-19(10-11-19)13(3)4)14(5)16(20-7)21-18(6)8-9-18/h13,21H,7-11H2,1-6H3,(H,22,23)/b16-14-
InChIKeyYOAKERYOHUIHRG-PEZBUJJGSA-N
MW317.48 g/mol
LogP3.70
Rot. Bonds7

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

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide (PubChem CID 138665737) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide
PubChem CID138665737
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(C(C)C)CC1)=C(C)C
InChIInChI=1S/C19H31N3O/c1-12(2)15(17(23)22-19(10-11-19)13(3)4)14(5)16(20-7)21-18(6)8-9-18/h13,21H,7-11H2,1-6H3,(H,22,23)/b16-14-
InChIKeyYOAKERYOHUIHRG-PEZBUJJGSA-N
XLogP3.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.70
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-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide (CID 138665737) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide.
What is the SMILES notation for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(C(C)C)CC1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide?
The InChIKey is YOAKERYOHUIHRG-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H31N3O/c1-12(2)15(17(23)22-19(10-11-19)13(3)4)14(5)16(20-7)21-18(6)8-9-18/h13,21H,7-11H2,1-6H3,(H,22,23)/b16-14-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide has a molecular weight of 317.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1-propan-2-ylcyclopropyl)but-2-enamide is sourced from PubChem (CID 138665737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).