N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide

C21H21N3O2 — CID 71875733

IUPACN'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)NC2CCN(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C21H21N3O2/c1-3-16-5-4-6-17(13-16)22-20(25)21(26)23-18-11-12-24(14-18)19-9-7-15(2)8-10-19/h1,4-10,13,18H,11-12,14H2,2H3,(H,22,25)(H,23,26)
InChIKeyLDBCQKWIZGACFM-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.31
Rot. Bonds3

About N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide

N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide (PubChem CID 71875733) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide.

Molecular Properties

Compound NameN'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide
PubChem CID71875733
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)NC2CCN(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C21H21N3O2/c1-3-16-5-4-6-17(13-16)22-20(25)21(26)23-18-11-12-24(14-18)19-9-7-15(2)8-10-19/h1,4-10,13,18H,11-12,14H2,2H3,(H,22,25)(H,23,26)
InChIKeyLDBCQKWIZGACFM-UHFFFAOYSA-N
XLogP2.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485
N'-(3-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986740
N-[3-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111924349
N-(4-methylphenyl)-N'-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986754
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-N'-(3-methylphenyl)oxamide
CID 56803510
N'-(3-ethynylphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]oxamide
CID 95312423
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994
ethane;2-(4-methylphenyl)-N-(1-phenylpyrrolidin-3-yl)acetamide
CID 167597146
2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111923536
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
N-methyl-3-[(1-phenylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 56782101

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide?
The IUPAC name of N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide (CID 71875733) is N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide.
What is the SMILES notation for N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide?
The canonical SMILES for N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide is C#Cc1cccc(NC(=O)C(=O)NC2CCN(c3ccc(C)cc3)C2)c1.
What is the InChIKey of N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide?
The InChIKey is LDBCQKWIZGACFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-16-5-4-6-17(13-16)22-20(25)21(26)23-18-11-12-24(14-18)19-9-7-15(2)8-10-19/h1,4-10,13,18H,11-12,14H2,2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide?
N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide has a molecular weight of 347.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethynylphenyl)-N-[1-(4-methylphenyl)pyrrolidin-3-yl]oxamide is sourced from PubChem (CID 71875733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).