2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate

C20H28NO3- — CID 8006656

IUPAC2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate
SMILESCC(C)(C)c1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1
InChIInChI=1S/C20H29NO3/c1-19(2,3)15-7-9-16(10-8-15)21-17(22)13-20(14-18(23)24)11-5-4-6-12-20/h7-10H,4-6,11-14H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyNFLXHSAENLSXNQ-UHFFFAOYSA-M
MW330.45 g/mol
LogP3.40
Rot. Bonds5

About 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate

2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate (PubChem CID 8006656) has the molecular formula C20H28NO3- and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate.

Molecular Properties

Compound Name2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate
PubChem CID8006656
Molecular FormulaC20H28NO3-
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate
SMILESCC(C)(C)c1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1
InChIInChI=1S/C20H29NO3/c1-19(2,3)15-7-9-16(10-8-15)21-17(22)13-20(14-18(23)24)11-5-4-6-12-20/h7-10H,4-6,11-14H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyNFLXHSAENLSXNQ-UHFFFAOYSA-M
XLogP3.40
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetate
CID 4077070
2-(1-aminocyclopentyl)-N-(4-tert-butylphenyl)acetamide
CID 64686111
2-[1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]acetate
CID 7221567
2-[1-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31616634
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetate
CID 7440488
2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetate
CID 6927801
N-(4-tert-butylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 2438146
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]-N-(4-methoxyphenyl)acetamide
CID 4501300
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 107020407
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate?
The IUPAC name of 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate (CID 8006656) is 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate.
What is the SMILES notation for 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate?
The canonical SMILES for 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate is CC(C)(C)c1ccc(NC(=O)CC2(CC(=O)[O-])CCCCC2)cc1.
What is the InChIKey of 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate?
The InChIKey is NFLXHSAENLSXNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29NO3/c1-19(2,3)15-7-9-16(10-8-15)21-17(22)13-20(14-18(23)24)11-5-4-6-12-20/h7-10H,4-6,11-14H2,1-3H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate?
2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate has a molecular weight of 330.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate is sourced from PubChem (CID 8006656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).