6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one

C41H64N4O4 — CID 11296868

IUPAC6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one
SMILESCOc1ccccc1CNCCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1
InChIInChI=1S/C41H64N4O4/c1-48-38-18-9-7-16-36(38)32-42-26-11-3-5-20-40(46)44-28-22-34(23-29-44)14-13-15-35-24-30-45(31-25-35)41(47)21-6-4-12-27-43-33-37-17-8-10-19-39(37)49-2/h7-10,16-19,34-35,42-43H,3-6,11-15,20-33H2,1-2H3
InChIKeyZYVBLECRVSYZOD-UHFFFAOYSA-N
MW676.99 g/mol
LogP7.35
Rot. Bonds22

About 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one

6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one (PubChem CID 11296868) has the molecular formula C41H64N4O4 and a molecular weight of 676.99 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one
PubChem CID11296868
Molecular FormulaC41H64N4O4
Molecular Weight676.99 g/mol
Exact Mass676.49
IUPAC Name6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one
SMILESCOc1ccccc1CNCCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1
InChIInChI=1S/C41H64N4O4/c1-48-38-18-9-7-16-36(38)32-42-26-11-3-5-20-40(46)44-28-22-34(23-29-44)14-13-15-35-24-30-45(31-25-35)41(47)21-6-4-12-27-43-33-37-17-8-10-19-39(37)49-2/h7-10,16-19,34-35,42-43H,3-6,11-15,20-33H2,1-2H3
InChIKeyZYVBLECRVSYZOD-UHFFFAOYSA-N
XLogP7.35
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one with MolForge

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Related Compounds

6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide
CID 25149358
4-[4-(hydroxyamino)-4-oxobutyl]-N-[(2-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 11849005
N-cyclopropyl-3-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 24790876
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one
CID 15408017
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
N-[6-[4-[4-[(2-ethylphenyl)methylamino]butanoyl]piperazin-1-yl]-6-oxohexyl]formamide
CID 177221332
5-[(2-methoxyphenyl)methylamino]pentyl acetate
CID 82533082
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
CID 141069011
N'-[(2-methoxyphenyl)methyl]-N-methylhexane-1,6-diamine
CID 14914753
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one (CID 11296868) is 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one is COc1ccccc1CNCCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1.
What is the InChIKey of 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one?
The InChIKey is ZYVBLECRVSYZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O4/c1-48-38-18-9-7-16-36(38)32-42-26-11-3-5-20-40(46)44-28-22-34(23-29-44)14-13-15-35-24-30-45(31-25-35)41(47)21-6-4-12-27-43-33-37-17-8-10-19-39(37)49-2/h7-10,16-19,34-35,42-43H,3-6,11-15,20-33H2,1-2H3.
What are the key properties of 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one?
6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one has a molecular weight of 676.99 g/mol, XLogP of 7.35, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 11296868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).