1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine

C22H27N3OS — CID 10068425

IUPAC1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCOc1ccc2nc(NC3CCCC(NCc4ccsc4)C3)cc(C)c2c1
InChIInChI=1S/C22H27N3OS/c1-15-10-22(25-21-7-6-19(26-2)12-20(15)21)24-18-5-3-4-17(11-18)23-13-16-8-9-27-14-16/h6-10,12,14,17-18,23H,3-5,11,13H2,1-2H3,(H,24,25)
InChIKeyFELFFDCWHKHTBL-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.13
Rot. Bonds6

About 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine

1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (PubChem CID 10068425) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
PubChem CID10068425
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
SMILESCOc1ccc2nc(NC3CCCC(NCc4ccsc4)C3)cc(C)c2c1
InChIInChI=1S/C22H27N3OS/c1-15-10-22(25-21-7-6-19(26-2)12-20(15)21)24-18-5-3-4-17(11-18)23-13-16-8-9-27-14-16/h6-10,12,14,17-18,23H,3-5,11,13H2,1-2H3,(H,24,25)
InChIKeyFELFFDCWHKHTBL-UHFFFAOYSA-N
XLogP5.13
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine (CID 10068425) is 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is COc1ccc2nc(NC3CCCC(NCc4ccsc4)C3)cc(C)c2c1.
What is the InChIKey of 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
The InChIKey is FELFFDCWHKHTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-15-10-22(25-21-7-6-19(26-2)12-20(15)21)24-18-5-3-4-17(11-18)23-13-16-8-9-27-14-16/h6-10,12,14,17-18,23H,3-5,11,13H2,1-2H3,(H,24,25).
What are the key properties of 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine?
1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine has a molecular weight of 381.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 10068425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).