2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide

C21H27ClN2O — CID 88566002

IUPAC2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide
SMILESCc1cc(C)c(N2CCCC2)c(C)c1NC(=O)C1=C(Cl)CCC=CC1
InChIInChI=1S/C21H27ClN2O/c1-14-13-15(2)20(24-11-7-8-12-24)16(3)19(14)23-21(25)17-9-5-4-6-10-18(17)22/h4-5,13H,6-12H2,1-3H3,(H,23,25)
InChIKeyHADILYPFFDVHKW-UHFFFAOYSA-N
MW358.91 g/mol
LogP5.38
Rot. Bonds3

About 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide

2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide (PubChem CID 88566002) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide
PubChem CID88566002
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide
SMILESCc1cc(C)c(N2CCCC2)c(C)c1NC(=O)C1=C(Cl)CCC=CC1
InChIInChI=1S/C21H27ClN2O/c1-14-13-15(2)20(24-11-7-8-12-24)16(3)19(14)23-21(25)17-9-5-4-6-10-18(17)22/h4-5,13H,6-12H2,1-3H3,(H,23,25)
InChIKeyHADILYPFFDVHKW-UHFFFAOYSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)benzamide
CID 59643744
3-hydroxy-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)benzamide
CID 59643693
4-phenyl-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)benzamide
CID 59643639
3-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 87604418
3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 87603974
4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 59643651
3-[(4-chloro-2-methylphenyl)sulfinylamino]-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 143785114
3,5-dimethyl-4-pyrrolidin-1-ylbenzamide
CID 168513451
3-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 87604038
3-(benzenesulfonamido)-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 87603776
4-piperidin-1-yl-N-(2,4,6-trimethylphenyl)benzamide
CID 21368177
4-chloro-N-[3-[(4-chlorobenzoyl)amino]-2,4,6-trimethylphenyl]benzamide
CID 1268889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide (CID 88566002) is 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide is Cc1cc(C)c(N2CCCC2)c(C)c1NC(=O)C1=C(Cl)CCC=CC1.
What is the InChIKey of 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide?
The InChIKey is HADILYPFFDVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-14-13-15(2)20(24-11-7-8-12-24)16(3)19(14)23-21(25)17-9-5-4-6-10-18(17)22/h4-5,13H,6-12H2,1-3H3,(H,23,25).
What are the key properties of 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide?
2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide has a molecular weight of 358.91 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)cyclohepta-1,5-diene-1-carboxamide is sourced from PubChem (CID 88566002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).