2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide

C18H21N3O2 — CID 99789075

IUPAC2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)/C=C/c2ccc[nH]2)cc1
InChIInChI=1S/C18H21N3O2/c1-13(2)18(23)21-16-7-5-14(6-8-16)12-20-17(22)10-9-15-4-3-11-19-15/h3-11,13,19H,12H2,1-2H3,(H,20,22)(H,21,23)/b10-9+
InChIKeyKUSCJDTWKZVOLJ-MDZDMXLPSA-N
MW311.38 g/mol
LogP2.94
Rot. Bonds6

About 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide

2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide (PubChem CID 99789075) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide
PubChem CID99789075
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)/C=C/c2ccc[nH]2)cc1
InChIInChI=1S/C18H21N3O2/c1-13(2)18(23)21-16-7-5-14(6-8-16)12-20-17(22)10-9-15-4-3-11-19-15/h3-11,13,19H,12H2,1-2H3,(H,20,22)(H,21,23)/b10-9+
InChIKeyKUSCJDTWKZVOLJ-MDZDMXLPSA-N
XLogP2.94
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide (CID 99789075) is 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(CNC(=O)/C=C/c2ccc[nH]2)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide?
The InChIKey is KUSCJDTWKZVOLJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13(2)18(23)21-16-7-5-14(6-8-16)12-20-17(22)10-9-15-4-3-11-19-15/h3-11,13,19H,12H2,1-2H3,(H,20,22)(H,21,23)/b10-9+.
What are the key properties of 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide?
2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide has a molecular weight of 311.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 99789075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).