1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine

C25H31N3O2 — CID 11350261

IUPAC1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine
SMILESCOc1cc(CNC2CCC(Nc3cc(C)c4ccccc4n3)CC2)cc(OC)c1
InChIInChI=1S/C25H31N3O2/c1-17-12-25(28-24-7-5-4-6-23(17)24)27-20-10-8-19(9-11-20)26-16-18-13-21(29-2)15-22(14-18)30-3/h4-7,12-15,19-20,26H,8-11,16H2,1-3H3,(H,27,28)
InChIKeySBBOIUAMWMCLBI-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.07
Rot. Bonds7

About 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine

1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine (PubChem CID 11350261) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine
PubChem CID11350261
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine
SMILESCOc1cc(CNC2CCC(Nc3cc(C)c4ccccc4n3)CC2)cc(OC)c1
InChIInChI=1S/C25H31N3O2/c1-17-12-25(28-24-7-5-4-6-23(17)24)27-20-10-8-19(9-11-20)26-16-18-13-21(29-2)15-22(14-18)30-3/h4-7,12-15,19-20,26H,8-11,16H2,1-3H3,(H,27,28)
InChIKeySBBOIUAMWMCLBI-UHFFFAOYSA-N
XLogP5.07
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine with MolForge

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Related Compounds

4-N-[(3,5-dimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314391
1-N-(6-methoxy-4-methylquinolin-2-yl)-3-N-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 10068425
(2S)-N-[(3,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983162
N-(1-ethylpiperidin-3-yl)-4-methylquinolin-2-amine
CID 122561309
N-[(4-cyclobutyloxyquinolin-2-yl)methyl]cyclopropanamine
CID 63377355
N-[[3-fluoro-5-(4-methoxyphenoxy)phenyl]methyl]cyclopropanamine
CID 106533367
2-[4-[(4-methylquinolin-2-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 134006987
N-(2,5-dimethoxyphenyl)-4-methylquinolin-2-amine
CID 806171
6-methoxy-4-methyl-N-pyrrolidin-3-ylquinolin-2-amine
CID 67443498
trans-(1S,3S)-3-N-(7-methoxy-4-methylquinolin-2-yl)-1-N-[(1-methylpyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine
CID 11178792
trans-(1S,3S)-1-N-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]-3-N-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine
CID 69441977
N-(2-methoxyphenyl)-4-methylquinolin-2-amine
CID 847633

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine (CID 11350261) is 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine is COc1cc(CNC2CCC(Nc3cc(C)c4ccccc4n3)CC2)cc(OC)c1.
What is the InChIKey of 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine?
The InChIKey is SBBOIUAMWMCLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-12-25(28-24-7-5-4-6-23(17)24)27-20-10-8-19(9-11-20)26-16-18-13-21(29-2)15-22(14-18)30-3/h4-7,12-15,19-20,26H,8-11,16H2,1-3H3,(H,27,28).
What are the key properties of 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine?
1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine has a molecular weight of 405.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,5-dimethoxyphenyl)methyl]-4-N-(4-methylquinolin-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 11350261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).