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

C18H26N4O — CID 138666736

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1ccc[nH]1)=C(C)C
InChIInChI=1S/C18H26N4O/c1-12(2)15(17(23)21-11-14-7-6-10-20-14)13(3)16(19-5)22-18(4)8-9-18/h6-7,10,20,22H,5,8-9,11H2,1-4H3,(H,21,23)/b16-13-
InChIKeyCMPQEJUMOGQHLO-SSZFMOIBSA-N
MW314.43 g/mol
LogP3.04
Rot. Bonds7

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

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide (PubChem CID 138666736) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide
PubChem CID138666736
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1ccc[nH]1)=C(C)C
InChIInChI=1S/C18H26N4O/c1-12(2)15(17(23)21-11-14-7-6-10-20-14)13(3)16(19-5)22-18(4)8-9-18/h6-7,10,20,22H,5,8-9,11H2,1-4H3,(H,21,23)/b16-13-
InChIKeyCMPQEJUMOGQHLO-SSZFMOIBSA-N
XLogP3.04
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-(1H-pyrrol-2-ylmethyl)but-2-enamide?
The IUPAC name of 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) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)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-(1H-pyrrol-2-ylmethyl)but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1ccc[nH]1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide?
The InChIKey is CMPQEJUMOGQHLO-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H26N4O/c1-12(2)15(17(23)21-11-14-7-6-10-20-14)13(3)16(19-5)22-18(4)8-9-18/h6-7,10,20,22H,5,8-9,11H2,1-4H3,(H,21,23)/b16-13-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1H-pyrrol-2-ylmethyl)but-2-enamide has a molecular weight of 314.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 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-(1H-pyrrol-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 138666736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).