2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

C27H35N3O2 — CID 56594076

IUPAC2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O
InChIInChI=1S/C27H35N3O2/c1-32-26-10-5-9-22(27(26)31)19-28-14-6-15-29-24-13-16-30-25-18-21(11-12-23(24)25)17-20-7-3-2-4-8-20/h5,9-13,16,18,20,28,31H,2-4,6-8,14-15,17,19H2,1H3,(H,29,30)
InChIKeyDFBADZAUOJWDTA-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.66
Rot. Bonds10

About 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol

2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (PubChem CID 56594076) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
PubChem CID56594076
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O
InChIInChI=1S/C27H35N3O2/c1-32-26-10-5-9-22(27(26)31)19-28-14-6-15-29-24-13-16-30-25-18-21(11-12-23(24)25)17-20-7-3-2-4-8-20/h5,9-13,16,18,20,28,31H,2-4,6-8,14-15,17,19H2,1H3,(H,29,30)
InChIKeyDFBADZAUOJWDTA-UHFFFAOYSA-N
XLogP5.66
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol with MolForge

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Related Compounds

2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
CID 162444675
4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride
CID 56595417
2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol;hydrochloride
CID 56594877
2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
CID 56595153
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenyl)quinolin-4-yl]propane-1,3-diamine
CID 56594357
N'-(7-chloroquinolin-4-yl)-N-[(4-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 71761858
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride
CID 56595537
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966
1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
CID 58249457
N-(1,3-benzodioxol-4-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
CID 56595009
2-[(4-hydroxypentylamino)methyl]-6-methoxyphenol
CID 107267707

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (CID 56594076) is 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is COc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O.
What is the InChIKey of 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
The InChIKey is DFBADZAUOJWDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-32-26-10-5-9-22(27(26)31)19-28-14-6-15-29-24-13-16-30-25-18-21(11-12-23(24)25)17-20-7-3-2-4-8-20/h5,9-13,16,18,20,28,31H,2-4,6-8,14-15,17,19H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol?
2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol has a molecular weight of 433.60 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 56594076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).