ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde

C31H46N4O4 — CID 142151659

IUPACethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde
SMILESCC.CC1CCCN1C=O.CNC1CCC(C(=O)O)CC1.Cc1ccc2nc(Nc3ccccc3C)oc2c1
InChIInChI=1S/C15H14N2O.C8H15NO2.C6H11NO.C2H6/c1-10-7-8-13-14(9-10)18-15(17-13)16-12-6-4-3-5-11(12)2;1-9-7-4-2-6(3-5-7)8(10)11;1-6-3-2-4-7(6)5-8;1-2/h3-9H,1-2H3,(H,16,17);6-7,9H,2-5H2,1H3,(H,10,11);5-6H,2-4H2,1H3;1-2H3
InChIKeyLHKQJAYVUPIFRR-UHFFFAOYSA-N
MW538.73 g/mol
LogP6.69
Rot. Bonds5

About ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde

ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde (PubChem CID 142151659) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde
PubChem CID142151659
Molecular FormulaC31H46N4O4
Molecular Weight538.73 g/mol
Exact Mass538.35
IUPAC Nameethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde
SMILESCC.CC1CCCN1C=O.CNC1CCC(C(=O)O)CC1.Cc1ccc2nc(Nc3ccccc3C)oc2c1
InChIInChI=1S/C15H14N2O.C8H15NO2.C6H11NO.C2H6/c1-10-7-8-13-14(9-10)18-15(17-13)16-12-6-4-3-5-11(12)2;1-9-7-4-2-6(3-5-7)8(10)11;1-6-3-2-4-7(6)5-8;1-2/h3-9H,1-2H3,(H,16,17);6-7,9H,2-5H2,1H3,(H,10,11);5-6H,2-4H2,1H3;1-2H3
InChIKeyLHKQJAYVUPIFRR-UHFFFAOYSA-N
XLogP6.69
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate
CID 67405631
6-methyl-N-phenyl-1,3-benzoxazol-2-amine
CID 59991820
4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 67405581
trans-(1S,2S)-2-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
CID 67359518
methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate
CID 139988665
4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
CID 58778936
3-[(2-methylquinolin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 66032758
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone
CID 143823765
5-methyl-N-[5-[(2-methylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-1,3-benzoxazol-2-amine
CID 153266859
methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate
CID 58778623

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde?
The IUPAC name of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde (CID 142151659) is ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde?
The canonical SMILES for ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde is CC.CC1CCCN1C=O.CNC1CCC(C(=O)O)CC1.Cc1ccc2nc(Nc3ccccc3C)oc2c1.
What is the InChIKey of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde?
The InChIKey is LHKQJAYVUPIFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C8H15NO2.C6H11NO.C2H6/c1-10-7-8-13-14(9-10)18-15(17-13)16-12-6-4-3-5-11(12)2;1-9-7-4-2-6(3-5-7)8(10)11;1-6-3-2-4-7(6)5-8;1-2/h3-9H,1-2H3,(H,16,17);6-7,9H,2-5H2,1H3,(H,10,11);5-6H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde?
ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde has a molecular weight of 538.73 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)cyclohexane-1-carboxylic acid;6-methyl-N-(2-methylphenyl)-1,3-benzoxazol-2-amine;2-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 142151659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).