bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine

C38H57N5O7 — CID 21947

IUPACbis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCN(CC)C(=O)C1CC=CCC1C(=O)O.CCN(CC)C(=O)C1CC=CCC1C(=O)O.COc1ccc2nccc(NCCN(C)C)c2c1
InChIInChI=1S/C14H19N3O.2C12H19NO3/c1-17(2)9-8-16-14-6-7-15-13-5-4-11(18-3)10-12(13)14;2*1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16);2*5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyIYQFWDZTTDVVBP-UHFFFAOYSA-N
MW695.90 g/mol
LogP5.26
Rot. Bonds13

About bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine

bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 21947) has the molecular formula C38H57N5O7 and a molecular weight of 695.90 g/mol. Its IUPAC name is bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Namebis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID21947
Molecular FormulaC38H57N5O7
Molecular Weight695.90 g/mol
Exact Mass695.43
IUPAC Namebis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCN(CC)C(=O)C1CC=CCC1C(=O)O.CCN(CC)C(=O)C1CC=CCC1C(=O)O.COc1ccc2nccc(NCCN(C)C)c2c1
InChIInChI=1S/C14H19N3O.2C12H19NO3/c1-17(2)9-8-16-14-6-7-15-13-5-4-11(18-3)10-12(13)14;2*1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16);2*5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyIYQFWDZTTDVVBP-UHFFFAOYSA-N
XLogP5.26
TPSA152.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Methoxy-2-methylquinolin-4-yl)piperidine-4-carboxamide
CID 4880286
2-(1-heptylpiperidin-4-yl)-N-(6-methoxyquinolin-4-yl)acetamide
CID 44533313
N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine
CID 44533339
N-[2-(6-Methoxy-quinolin-4-yl)-ethyl]-propionamide
CID 10061064
1-Ethyl-6,7-dimethoxy-4-((6-methoxyquinolin-3-yl)methyl)isoquinolin-3-ol
CID 60164475
butanedioic acid;N'-(6-methoxyquinolin-8-yl)heptane-1,7-diamine
CID 9549744
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-4-yl)pentane-1,4-diamine;hydrate;hydrochloride
CID 44521983
1-(4-Methoxyphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
CID 44525889
N-[2-(1-heptylpiperidin-4-yl)ethyl]-6-methoxyquinolin-4-amine
CID 44533334
N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid
CID 44533397
2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid
CID 44533400

Frequently Asked Questions

What is the IUPAC name of bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine (CID 21947) is bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine is CCN(CC)C(=O)C1CC=CCC1C(=O)O.CCN(CC)C(=O)C1CC=CCC1C(=O)O.COc1ccc2nccc(NCCN(C)C)c2c1.
What is the InChIKey of bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IYQFWDZTTDVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.2C12H19NO3/c1-17(2)9-8-16-14-6-7-15-13-5-4-11(18-3)10-12(13)14;2*1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16);2*5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine?
bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 695.90 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid);N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 21947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).