N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine

C18H20ClN3O — CID 143480526

IUPACN-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
SMILESC#Cc1ccc(N(Cc2cc(C)on2)C2CCN(C)C2)cc1Cl
InChIInChI=1S/C18H20ClN3O/c1-4-14-5-6-16(10-18(14)19)22(17-7-8-21(3)12-17)11-15-9-13(2)23-20-15/h1,5-6,9-10,17H,7-8,11-12H2,2-3H3
InChIKeyFEGJKJCTCVEGAZ-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.33
Rot. Bonds4

About N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine

N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine (PubChem CID 143480526) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
PubChem CID143480526
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC NameN-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
SMILESC#Cc1ccc(N(Cc2cc(C)on2)C2CCN(C)C2)cc1Cl
InChIInChI=1S/C18H20ClN3O/c1-4-14-5-6-16(10-18(14)19)22(17-7-8-21(3)12-17)11-15-9-13(2)23-20-15/h1,5-6,9-10,17H,7-8,11-12H2,2-3H3
InChIKeyFEGJKJCTCVEGAZ-UHFFFAOYSA-N
XLogP3.33
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 71091549
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 143704502
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile
CID 143480743
2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 71187643
2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
CID 89042099
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
CID 59454687
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
CID 59454779

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine (CID 143480526) is N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine is C#Cc1ccc(N(Cc2cc(C)on2)C2CCN(C)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine?
The InChIKey is FEGJKJCTCVEGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-4-14-5-6-16(10-18(14)19)22(17-7-8-21(3)12-17)11-15-9-13(2)23-20-15/h1,5-6,9-10,17H,7-8,11-12H2,2-3H3.
What are the key properties of N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine?
N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine has a molecular weight of 329.83 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 143480526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).