4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C21H29N3O5 — CID 157013275

IUPAC4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NC1CCC(C(=O)O)CC1)CO2
InChIInChI=1S/C21H29N3O5/c1-23(2)20(26)14-6-9-18-17(10-14)24(3)16(12-29-18)11-19(25)22-15-7-4-13(5-8-15)21(27)28/h6,9-10,13,15-16H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,27,28)
InChIKeyCNSBQSNTVQPONH-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.74
Rot. Bonds5

About 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 157013275) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID157013275
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NC1CCC(C(=O)O)CC1)CO2
InChIInChI=1S/C21H29N3O5/c1-23(2)20(26)14-6-9-18-17(10-14)24(3)16(12-29-18)11-19(25)22-15-7-4-13(5-8-15)21(27)28/h6,9-10,13,15-16H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,27,28)
InChIKeyCNSBQSNTVQPONH-UHFFFAOYSA-N
XLogP1.74
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035
(3S)-N,N,4-trimethyl-3-[2-(2-methylprop-2-enylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95545278
3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866531
(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95208502
(3R)-3-[2-[(1-ethylcyclopropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95525299
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819
(3R)-3-[2-[dicyclopropylmethyl(methyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95550281
(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554009
3-[2-[(1-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56742838
(3S)-3-[2-(2-hydroxy-6-methylanilino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95552018
(3R)-3-[2-[[1-(2,2-dimethylpropyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95455873

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 157013275) is 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid is CN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NC1CCC(C(=O)O)CC1)CO2.
What is the InChIKey of 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CNSBQSNTVQPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-23(2)20(26)14-6-9-18-17(10-14)24(3)16(12-29-18)11-19(25)22-15-7-4-13(5-8-15)21(27)28/h6,9-10,13,15-16H,4-5,7-8,11-12H2,1-3H3,(H,22,25)(H,27,28).
What are the key properties of 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157013275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).