[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C21H31N4O2+ — CID 135830018

IUPAC[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCC[NH+](CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H30N4O2/c1-4-25(13-20(26)23-17-11-7-8-14(2)15(17)3)12-19-22-18-10-6-5-9-16(18)21(27)24-19/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,23,26)(H,22,24,27)/p+1/t14-,15-,17-/m0/s1
InChIKeyXBILEYPSTYYOFE-ZOBUZTSGSA-O
MW371.51 g/mol
LogP1.27
Rot. Bonds6

About [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135830018) has the molecular formula C21H31N4O2+ and a molecular weight of 371.51 g/mol. Its IUPAC name is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135830018
Molecular FormulaC21H31N4O2+
Molecular Weight371.51 g/mol
Exact Mass371.24
IUPAC Name[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCC[NH+](CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H30N4O2/c1-4-25(13-20(26)23-17-11-7-8-14(2)15(17)3)12-19-22-18-10-6-5-9-16(18)21(27)24-19/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,23,26)(H,22,24,27)/p+1/t14-,15-,17-/m0/s1
InChIKeyXBILEYPSTYYOFE-ZOBUZTSGSA-O
XLogP1.27
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
ethyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808099
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808183
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135748769
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808155
butyl-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809165
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808785
ethyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808327
butyl-[2-(2-methylpropylamino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809287
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
ethyl-[[(2R)-oxan-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808115

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135830018) is [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is XBILEYPSTYYOFE-ZOBUZTSGSA-O. The full InChI is InChI=1S/C21H30N4O2/c1-4-25(13-20(26)23-17-11-7-8-14(2)15(17)3)12-19-22-18-10-6-5-9-16(18)21(27)24-19/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,23,26)(H,22,24,27)/p+1/t14-,15-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 371.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135830018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).