2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine

C27H34N4O3 — CID 11476753

IUPAC2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine
SMILESCOc1cc(CNCC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)cc2c1OCO2
InChIInChI=1S/C27H34N4O3/c1-31(2)23-14-26(30-22-7-5-4-6-21(22)23)29-20-10-8-18(9-11-20)15-28-16-19-12-24(32-3)27-25(13-19)33-17-34-27/h4-7,12-14,18,20,28H,8-11,15-17H2,1-3H3,(H,29,30)
InChIKeyKLGDUJOMULMURL-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.80
Rot. Bonds8

About 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine

2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine (PubChem CID 11476753) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine
PubChem CID11476753
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine
SMILESCOc1cc(CNCC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)cc2c1OCO2
InChIInChI=1S/C27H34N4O3/c1-31(2)23-14-26(30-22-7-5-4-6-21(22)23)29-20-10-8-18(9-11-20)15-28-16-19-12-24(32-3)27-25(13-19)33-17-34-27/h4-7,12-14,18,20,28H,8-11,15-17H2,1-3H3,(H,29,30)
InChIKeyKLGDUJOMULMURL-UHFFFAOYSA-N
XLogP4.80
TPSA67.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine with MolForge

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Related Compounds

4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine
CID 15986533
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methanamine
CID 56812587
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine
CID 115587274
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 51346906
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea
CID 87995825
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine?
The IUPAC name of 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine (CID 11476753) is 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine?
The canonical SMILES for 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine is COc1cc(CNCC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)cc2c1OCO2.
What is the InChIKey of 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine?
The InChIKey is KLGDUJOMULMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-31(2)23-14-26(30-22-7-5-4-6-21(22)23)29-20-10-8-18(9-11-20)15-28-16-19-12-24(32-3)27-25(13-19)33-17-34-27/h4-7,12-14,18,20,28H,8-11,15-17H2,1-3H3,(H,29,30).
What are the key properties of 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine?
2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine has a molecular weight of 462.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine is sourced from PubChem (CID 11476753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).