2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide

C17H25N5O3 — CID 146096308

IUPAC2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide
SMILESCN1CCC(CC(=O)NC/C=C/CNC(=O)c2ccc(C(N)=O)[nH]2)C1
InChIInChI=1S/C17H25N5O3/c1-22-9-6-12(11-22)10-15(23)19-7-2-3-8-20-17(25)14-5-4-13(21-14)16(18)24/h2-5,12,21H,6-11H2,1H3,(H2,18,24)(H,19,23)(H,20,25)/b3-2+
InChIKeyCHUUJOGSXZEWIU-NSCUHMNNSA-N
MW347.42 g/mol
LogP-0.14
Rot. Bonds8

About 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide

2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide (PubChem CID 146096308) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide
PubChem CID146096308
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide
SMILESCN1CCC(CC(=O)NC/C=C/CNC(=O)c2ccc(C(N)=O)[nH]2)C1
InChIInChI=1S/C17H25N5O3/c1-22-9-6-12(11-22)10-15(23)19-7-2-3-8-20-17(25)14-5-4-13(21-14)16(18)24/h2-5,12,21H,6-11H2,1H3,(H2,18,24)(H,19,23)(H,20,25)/b3-2+
InChIKeyCHUUJOGSXZEWIU-NSCUHMNNSA-N
XLogP-0.14
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyrrolidin-3-yl)-N-prop-2-enylacetamide
CID 110848144
N-(4-acetamidophenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110861482
N-[(1-methylpyrrolidin-3-yl)methyl]-2-piperidin-4-ylacetamide
CID 60855593
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
2-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
CID 50875448
N-(4-bromophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110859696
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
N-(2,4-dimethylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110857203
N-(4-tert-butylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 110754677
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 99969993
4-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 166196381
2-(3-hydroxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 61400257

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide (CID 146096308) is 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide is CN1CCC(CC(=O)NC/C=C/CNC(=O)c2ccc(C(N)=O)[nH]2)C1.
What is the InChIKey of 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is CHUUJOGSXZEWIU-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-22-9-6-12(11-22)10-15(23)19-7-2-3-8-20-17(25)14-5-4-13(21-14)16(18)24/h2-5,12,21H,6-11H2,1H3,(H2,18,24)(H,19,23)(H,20,25)/b3-2+.
What are the key properties of 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide?
2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 347.42 g/mol, XLogP of -0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-4-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]but-2-enyl]-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 146096308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).