2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide

C13H13ClN2O — CID 106384564

IUPAC2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide
SMILESO=C(NCc1cc[nH]c1)C(Cl)c1ccccc1
InChIInChI=1S/C13H13ClN2O/c14-12(11-4-2-1-3-5-11)13(17)16-9-10-6-7-15-8-10/h1-8,12,15H,9H2,(H,16,17)
InChIKeyYKABOPAQRWMTSQ-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.61
Rot. Bonds4

About 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide

2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide (PubChem CID 106384564) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide
PubChem CID106384564
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide
SMILESO=C(NCc1cc[nH]c1)C(Cl)c1ccccc1
InChIInChI=1S/C13H13ClN2O/c14-12(11-4-2-1-3-5-11)13(17)16-9-10-6-7-15-8-10/h1-8,12,15H,9H2,(H,16,17)
InChIKeyYKABOPAQRWMTSQ-UHFFFAOYSA-N
XLogP2.61
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384850
3-amino-3-phenyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 114181945
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 61348902
2-ethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110782649
3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
CID 114182107
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-2-phenylacetamide
CID 62995149
(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384810
(2S)-2-amino-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384847
2-(aminomethyl)-4,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 114181967
(2S)-2-amino-4-methyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384795
3-(ethylamino)-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384852
3-(2-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384868

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
The IUPAC name of 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide (CID 106384564) is 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide is O=C(NCc1cc[nH]c1)C(Cl)c1ccccc1.
What is the InChIKey of 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
The InChIKey is YKABOPAQRWMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-12(11-4-2-1-3-5-11)13(17)16-9-10-6-7-15-8-10/h1-8,12,15H,9H2,(H,16,17).
What are the key properties of 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide has a molecular weight of 248.71 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide is sourced from PubChem (CID 106384564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).