3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide

C14H12N2O — CID 114182107

IUPAC3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCc1cc[nH]c1
InChIInChI=1S/C14H12N2O/c17-14(16-11-13-8-9-15-10-13)7-6-12-4-2-1-3-5-12/h1-5,8-10,15H,11H2,(H,16,17)
InChIKeyNYFGZJIXCNXCHA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.68
Rot. Bonds2

About 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide

3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide (PubChem CID 114182107) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
PubChem CID114182107
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCc1cc[nH]c1
InChIInChI=1S/C14H12N2O/c17-14(16-11-13-8-9-15-10-13)7-6-12-4-2-1-3-5-12/h1-5,8-10,15H,11H2,(H,16,17)
InChIKeyNYFGZJIXCNXCHA-UHFFFAOYSA-N
XLogP1.68
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 54904127
2-chloro-2-phenyl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384564
(2S)-2-amino-3-phenyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384850
2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 114182024
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
4-phenoxy-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110794136
N-phenacyl-3-phenylprop-2-ynamide
CID 155676279
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide
CID 106385791
N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
N-[(3-hydroxy-4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 71914543
2-cyano-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384971
2-ethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110782649

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide?
The IUPAC name of 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide (CID 114182107) is 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide.
What is the SMILES notation for 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide?
The canonical SMILES for 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide is O=C(C#Cc1ccccc1)NCc1cc[nH]c1.
What is the InChIKey of 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide?
The InChIKey is NYFGZJIXCNXCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c17-14(16-11-13-8-9-15-10-13)7-6-12-4-2-1-3-5-12/h1-5,8-10,15H,11H2,(H,16,17).
What are the key properties of 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide?
3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide has a molecular weight of 224.26 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide is sourced from PubChem (CID 114182107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).