N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

C23H27FN2O2 — CID 131928687

IUPACN-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)CCNC(=O)C2(c3ccc(F)cc3)CC2(C)C)c(C)c1
InChIInChI=1S/C23H27FN2O2/c1-15-5-10-19(16(2)13-15)26-20(27)11-12-25-21(28)23(14-22(23,3)4)17-6-8-18(24)9-7-17/h5-10,13H,11-12,14H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyCLRPVSQSJDIGEG-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.26
Rot. Bonds6

About N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 131928687) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID131928687
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)CCNC(=O)C2(c3ccc(F)cc3)CC2(C)C)c(C)c1
InChIInChI=1S/C23H27FN2O2/c1-15-5-10-19(16(2)13-15)26-20(27)11-12-25-21(28)23(14-22(23,3)4)17-6-8-18(24)9-7-17/h5-10,13H,11-12,14H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyCLRPVSQSJDIGEG-UHFFFAOYSA-N
XLogP4.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027327
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CID 109035088
N-(2,4-dimethylphenyl)-3-piperazin-1-ylpropanamide
CID 28807910
N-(2,4-dimethylphenyl)-3-(propylamino)propanamide
CID 109011557
N-(2,4-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109035128
N-(2,4-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4986521
1-(2,4-dimethylphenyl)-3-(3-oxobutyl)urea
CID 108895054
N-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949502
3-amino-N-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 50944164
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
3-(3-bromo-4-methylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 109035100
N-(2,4-dimethylphenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 17438164

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 131928687) is N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is Cc1ccc(NC(=O)CCNC(=O)C2(c3ccc(F)cc3)CC2(C)C)c(C)c1.
What is the InChIKey of N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is CLRPVSQSJDIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-15-5-10-19(16(2)13-15)26-20(27)11-12-25-21(28)23(14-22(23,3)4)17-6-8-18(24)9-7-17/h5-10,13H,11-12,14H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dimethylanilino)-3-oxopropyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 131928687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).