4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid

C21H27N3O4 — CID 137133644

IUPAC4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)(C(=O)O)CC1
InChIInChI=1S/C21H27N3O4/c1-2-14-10-12-21(13-11-14,20(27)28)24-18(25)9-5-8-17-22-16-7-4-3-6-15(16)19(26)23-17/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyZVCPHZCDHMBEDJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.79
Rot. Bonds7

About 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid

4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 137133644) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid
PubChem CID137133644
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)(C(=O)O)CC1
InChIInChI=1S/C21H27N3O4/c1-2-14-10-12-21(13-11-14,20(27)28)24-18(25)9-5-8-17-22-16-7-4-3-6-15(16)19(26)23-17/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyZVCPHZCDHMBEDJ-UHFFFAOYSA-N
XLogP2.79
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137192277
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
N-cyclohexyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide;1H-pyridin-4-one
CID 144584648
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
4-(4-oxo-3H-quinazolin-2-yl)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
CID 137119936
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
N-[(2,4-dimethoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303370
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135890799
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
N-(3-fluorophenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135756626

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid (CID 137133644) is 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZVCPHZCDHMBEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-14-10-12-21(13-11-14,20(27)28)24-18(25)9-5-8-17-22-16-7-4-3-6-15(16)19(26)23-17/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,24,25)(H,27,28)(H,22,23,26).
What are the key properties of 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137133644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).