N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide

C19H20N4O2 — CID 18132003

IUPACN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H20N4O2/c1-5-10-21-12-18(24)22-19-17(11-20)13(2)14(3)23(19)15-6-8-16(25-4)9-7-15/h1,6-9,21H,10,12H2,2-4H3,(H,22,24)
InChIKeyOQRKZEMPOBKZDP-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.14
Rot. Bonds6

About N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide (PubChem CID 18132003) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
PubChem CID18132003
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H20N4O2/c1-5-10-21-12-18(24)22-19-17(11-20)13(2)14(3)23(19)15-6-8-16(25-4)9-7-15/h1,6-9,21H,10,12H2,2-4H3,(H,22,24)
InChIKeyOQRKZEMPOBKZDP-UHFFFAOYSA-N
XLogP2.14
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(methylamino)acetamide
CID 18131908
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
CID 51119050
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18131925
N-(2-chlorophenyl)-2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 38172110
2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34433084
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 35800993
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24585095
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 55842996
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24584932
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584950

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide (CID 18132003) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is OQRKZEMPOBKZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-5-10-21-12-18(24)22-19-17(11-20)13(2)14(3)23(19)15-6-8-16(25-4)9-7-15/h1,6-9,21H,10,12H2,2-4H3,(H,22,24).
What are the key properties of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide?
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 336.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 18132003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).