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

C19H28N4O — CID 138666017

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cccn1C)=C(C)C
InChIInChI=1S/C19H28N4O/c1-13(2)16(14(3)17(20-5)22-19(4)9-10-19)18(24)21-12-15-8-7-11-23(15)6/h7-8,11,22H,5,9-10,12H2,1-4,6H3,(H,21,24)/b17-14-
InChIKeyNLTYAWGOODGAFY-VKAVYKQESA-N
MW328.46 g/mol
LogP3.05
Rot. Bonds7

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

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide (PubChem CID 138666017) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide
PubChem CID138666017
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cccn1C)=C(C)C
InChIInChI=1S/C19H28N4O/c1-13(2)16(14(3)17(20-5)22-19(4)9-10-19)18(24)21-12-15-8-7-11-23(15)6/h7-8,11,22H,5,9-10,12H2,1-4,6H3,(H,21,24)/b17-14-
InChIKeyNLTYAWGOODGAFY-VKAVYKQESA-N
XLogP3.05
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpyrrol-2-yl)methyl]but-2-enamide?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide (CID 138666017) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]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-methylpyrrol-2-yl)methyl]but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cccn1C)=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-methylpyrrol-2-yl)methyl]but-2-enamide?
The InChIKey is NLTYAWGOODGAFY-VKAVYKQESA-N. The full InChI is InChI=1S/C19H28N4O/c1-13(2)16(14(3)17(20-5)22-19(4)9-10-19)18(24)21-12-15-8-7-11-23(15)6/h7-8,11,22H,5,9-10,12H2,1-4,6H3,(H,21,24)/b17-14-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-[(1-methylpyrrol-2-yl)methyl]but-2-enamide has a molecular weight of 328.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylpyrrol-2-yl)methyl]but-2-enamide is sourced from PubChem (CID 138666017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).