2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide

C25H38N4O2 — CID 123680254

IUPAC2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide
SMILESCCC(NC1CCCCC1)C(CNc1nc2ccc(C)cc2cc1C(=O)N(C)C)OC
InChIInChI=1S/C25H38N4O2/c1-6-21(27-19-10-8-7-9-11-19)23(31-5)16-26-24-20(25(30)29(3)4)15-18-14-17(2)12-13-22(18)28-24/h12-15,19,21,23,27H,6-11,16H2,1-5H3,(H,26,28)
InChIKeyLSIPZFNMMXGGSP-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.37
Rot. Bonds9

About 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide

2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide (PubChem CID 123680254) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide
PubChem CID123680254
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide
SMILESCCC(NC1CCCCC1)C(CNc1nc2ccc(C)cc2cc1C(=O)N(C)C)OC
InChIInChI=1S/C25H38N4O2/c1-6-21(27-19-10-8-7-9-11-19)23(31-5)16-26-24-20(25(30)29(3)4)15-18-14-17(2)12-13-22(18)28-24/h12-15,19,21,23,27H,6-11,16H2,1-5H3,(H,26,28)
InChIKeyLSIPZFNMMXGGSP-UHFFFAOYSA-N
XLogP4.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide?
The IUPAC name of 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide (CID 123680254) is 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide.
What is the SMILES notation for 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide?
The canonical SMILES for 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide is CCC(NC1CCCCC1)C(CNc1nc2ccc(C)cc2cc1C(=O)N(C)C)OC.
What is the InChIKey of 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide?
The InChIKey is LSIPZFNMMXGGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-6-21(27-19-10-8-7-9-11-19)23(31-5)16-26-24-20(25(30)29(3)4)15-18-14-17(2)12-13-22(18)28-24/h12-15,19,21,23,27H,6-11,16H2,1-5H3,(H,26,28).
What are the key properties of 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide?
2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide is sourced from PubChem (CID 123680254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).