1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide

C21H25ClN2O3 — CID 170769027

IUPAC1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
SMILESC#CC(=O)N(c1ccc(OC2CC(C)(C)C2)c(Cl)c1)C1(C(N)=O)CCCC1
InChIInChI=1S/C21H25ClN2O3/c1-4-18(25)24(21(19(23)26)9-5-6-10-21)14-7-8-17(16(22)11-14)27-15-12-20(2,3)13-15/h1,7-8,11,15H,5-6,9-10,12-13H2,2-3H3,(H2,23,26)
InChIKeyNMQSEBPRLRCLKC-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide

1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide (PubChem CID 170769027) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
PubChem CID170769027
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
SMILESC#CC(=O)N(c1ccc(OC2CC(C)(C)C2)c(Cl)c1)C1(C(N)=O)CCCC1
InChIInChI=1S/C21H25ClN2O3/c1-4-18(25)24(21(19(23)26)9-5-6-10-21)14-7-8-17(16(22)11-14)27-15-12-20(2,3)13-15/h1,7-8,11,15H,5-6,9-10,12-13H2,2-3H3,(H2,23,26)
InChIKeyNMQSEBPRLRCLKC-UHFFFAOYSA-N
XLogP3.67
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide
CID 170769313
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 171849111
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 171848766
(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid
CID 171848878
4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769113
4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
CID 171848903
1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid
CID 171849028

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide?
The IUPAC name of 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide (CID 170769027) is 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide is C#CC(=O)N(c1ccc(OC2CC(C)(C)C2)c(Cl)c1)C1(C(N)=O)CCCC1.
What is the InChIKey of 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide?
The InChIKey is NMQSEBPRLRCLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-4-18(25)24(21(19(23)26)9-5-6-10-21)14-7-8-17(16(22)11-14)27-15-12-20(2,3)13-15/h1,7-8,11,15H,5-6,9-10,12-13H2,2-3H3,(H2,23,26).
What are the key properties of 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide?
1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide is sourced from PubChem (CID 170769027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).