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

C19H28N4O — CID 138666249

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCCn1cccc1)=C(C)C
InChIInChI=1S/C19H28N4O/c1-14(2)16(15(3)17(20-5)22-19(4)8-9-19)18(24)21-10-13-23-11-6-7-12-23/h6-7,11-12,22H,5,8-10,13H2,1-4H3,(H,21,24)/b17-15-
InChIKeyRKPYLOGGZXXMBZ-ICFOKQHNSA-N
MW328.46 g/mol
LogP3.01
Rot. Bonds8

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

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide (PubChem CID 138666249) 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-(2-pyrrol-1-ylethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide
PubChem CID138666249
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-(2-pyrrol-1-ylethyl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCCn1cccc1)=C(C)C
InChIInChI=1S/C19H28N4O/c1-14(2)16(15(3)17(20-5)22-19(4)8-9-19)18(24)21-10-13-23-11-6-7-12-23/h6-7,11-12,22H,5,8-10,13H2,1-4H3,(H,21,24)/b17-15-
InChIKeyRKPYLOGGZXXMBZ-ICFOKQHNSA-N
XLogP3.01
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.01
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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Related Compounds

(3E,5E)-N-ethyl-4,6-difluoro-2-methyl-N-[3-[(6-pyrrol-1-ylcyclohexa-1,5-dien-1-yl)amino]propyl]hepta-3,5-dienamide
CID 144114137
N-({1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
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3-ethyl-6-methyl-5-pyrrol-1-yl-1H-pyridin-2-one;hydrochloride
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3-ethyl-6-methyl-5-(pyrrol-1-yl)-1H-pyridin-2-one
CID 11572253
2-Methyl-N-[2-(1H-pyrrol-1-yl)ethyl]propanamide
CID 12741624
3,3-dimethyl-N-(2-pyrrol-1-ylethyl)butanamide
CID 20351320
N-(2-pyrrol-1-ylethyl)butanamide
CID 20351322
5-methyl-6-(pyrrol-1-ylmethyl)-1H-pyrimidine-2,4-dione
CID 20668497
4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile;3-pyrrol-1-ylpropanenitrile
CID 67925609
2,2-dimethyl-N-(2-pyrrol-1-ylethyl)propanamide
CID 110716229
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
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide
CID 138666736

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-(2-pyrrol-1-ylethyl)but-2-enamide?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide (CID 138666249) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)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-(2-pyrrol-1-ylethyl)but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCCn1cccc1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide?
The InChIKey is RKPYLOGGZXXMBZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H28N4O/c1-14(2)16(15(3)17(20-5)22-19(4)8-9-19)18(24)21-10-13-23-11-6-7-12-23/h6-7,11-12,22H,5,8-10,13H2,1-4H3,(H,21,24)/b17-15-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-pyrrol-1-ylethyl)but-2-enamide has a molecular weight of 328.46 g/mol, XLogP of 3.01, 8 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-(2-pyrrol-1-ylethyl)but-2-enamide is sourced from PubChem (CID 138666249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).