ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate

C25H37N3O3 — CID 123210006

IUPACethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1NCC(OC)C(CC)NC1CCCCC1
InChIInChI=1S/C25H37N3O3/c1-5-21(27-19-10-8-7-9-11-19)23(30-4)16-26-24-20(25(29)31-6-2)15-18-14-17(3)12-13-22(18)28-24/h12-15,19,21,23,27H,5-11,16H2,1-4H3,(H,26,28)
InChIKeyCEFAQRBZHQAWSB-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.85
Rot. Bonds10

About ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate

ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate (PubChem CID 123210006) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate
PubChem CID123210006
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Nameethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1NCC(OC)C(CC)NC1CCCCC1
InChIInChI=1S/C25H37N3O3/c1-5-21(27-19-10-8-7-9-11-19)23(30-4)16-26-24-20(25(29)31-6-2)15-18-14-17(3)12-13-22(18)28-24/h12-15,19,21,23,27H,5-11,16H2,1-4H3,(H,26,28)
InChIKeyCEFAQRBZHQAWSB-UHFFFAOYSA-N
XLogP4.85
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate with MolForge

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Related Compounds

1-[2-[[(2S)-3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinolin-3-yl]ethanone
CID 139324725
2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide
CID 123680254
3-N-cyclohexyl-1-N-[3-(1-ethoxyethenyl)-6-methylquinoxalin-2-yl]-2-methoxypentane-1,3-diamine
CID 123413642
1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
CID 144575524
2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 147998906
N-(1-aminoethylidene)-2-(2-methoxypentylamino)-6-methylquinoline-3-carboxamide
CID 123145374
N-(1-aminoethyl)-3-[(2S,3R)-3-(cyclohexylamino)-2-methoxypentyl]imino-7-methyl-2,4-dihydro-1H-quinoxaline-2-carboxamide
CID 144575686
ethyl 2-(cyclopentylamino)-8-methoxyquinoline-3-carboxylate
CID 142785566
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
2-(cyclopentylamino)-1-(2-methoxy-5-methylphenyl)butan-1-ol
CID 82313718
1-[2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinolin-3-yl]ethanone
CID 118264059
propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate (CID 123210006) is ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cc2cc(C)ccc2nc1NCC(OC)C(CC)NC1CCCCC1.
What is the InChIKey of ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate?
The InChIKey is CEFAQRBZHQAWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-5-21(27-19-10-8-7-9-11-19)23(30-4)16-26-24-20(25(29)31-6-2)15-18-14-17(3)12-13-22(18)28-24/h12-15,19,21,23,27H,5-11,16H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate?
ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 123210006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).