N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide

C21H26N4O2 — CID 71832537

IUPACN-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide
SMILESCn1cccc1C=C(NC(=O)c1ccccc1)C(=O)NCCN1CCCC1
InChIInChI=1S/C21H26N4O2/c1-24-12-7-10-18(24)16-19(23-20(26)17-8-3-2-4-9-17)21(27)22-11-15-25-13-5-6-14-25/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3,(H,22,27)(H,23,26)
InChIKeyNDUDDTBVPADUMD-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.01
Rot. Bonds7

About N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide

N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide (PubChem CID 71832537) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide
PubChem CID71832537
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide
SMILESCn1cccc1C=C(NC(=O)c1ccccc1)C(=O)NCCN1CCCC1
InChIInChI=1S/C21H26N4O2/c1-24-12-7-10-18(24)16-19(23-20(26)17-8-3-2-4-9-17)21(27)22-11-15-25-13-5-6-14-25/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3,(H,22,27)(H,23,26)
InChIKeyNDUDDTBVPADUMD-UHFFFAOYSA-N
XLogP2.01
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
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(Z)-N-(2-morpholin-4-ylethyl)-2,3-diphenylprop-2-enamide
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N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
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N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
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3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide (CID 71832537) is N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide is Cn1cccc1C=C(NC(=O)c1ccccc1)C(=O)NCCN1CCCC1.
What is the InChIKey of N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is NDUDDTBVPADUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-24-12-7-10-18(24)16-19(23-20(26)17-8-3-2-4-9-17)21(27)22-11-15-25-13-5-6-14-25/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3,(H,22,27)(H,23,26).
What are the key properties of N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide?
N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 366.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrrol-2-yl)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 71832537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).