6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide

C34H52N4O4 — CID 25149358

IUPAC6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide
SMILESCOc1ccccc1CNCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCCCCNCc1ccccc1OC
InChIInChI=1S/C34H52N4O4/c1-41-31-19-11-7-15-27(31)25-35-23-13-3-5-21-33(39)37-29-17-9-10-18-30(29)38-34(40)22-6-4-14-24-36-26-28-16-8-12-20-32(28)42-2/h7-8,11-12,15-16,19-20,29-30,35-36H,3-6,9-10,13-14,17-18,21-26H2,1-2H3,(H,37,39)(H,38,40)/t29-,30-/m1/s1
InChIKeyDVCMXOCDFWGIBH-LOYHVIPDSA-N
MW580.81 g/mol
LogP5.25
Rot. Bonds20

About 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide

6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide (PubChem CID 25149358) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide
PubChem CID25149358
Molecular FormulaC34H52N4O4
Molecular Weight580.81 g/mol
Exact Mass580.40
IUPAC Name6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide
SMILESCOc1ccccc1CNCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCCCCNCc1ccccc1OC
InChIInChI=1S/C34H52N4O4/c1-41-31-19-11-7-15-27(31)25-35-23-13-3-5-21-33(39)37-29-17-9-10-18-30(29)38-34(40)22-6-4-14-24-36-26-28-16-8-12-20-32(28)42-2/h7-8,11-12,15-16,19-20,29-30,35-36H,3-6,9-10,13-14,17-18,21-26H2,1-2H3,(H,37,39)(H,38,40)/t29-,30-/m1/s1
InChIKeyDVCMXOCDFWGIBH-LOYHVIPDSA-N
XLogP5.25
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)propanamide
CID 104956713
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
N-(2-aminocyclohexyl)-2-(2-methoxyphenyl)acetamide
CID 55149839
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
N-[2-(hydroxymethyl)cyclohexyl]-2-(2-methoxyphenyl)acetamide
CID 103798304
5-[(2-methoxyphenyl)methylamino]pentyl acetate
CID 82533082
N'-[(2-methoxyphenyl)methyl]-N-methylhexane-1,6-diamine
CID 14914753
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
N-[2-(aminomethyl)cyclohexyl]-3-(2-methoxyphenyl)propanamide;hydrochloride
CID 119609653
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
N-cyclohexyl-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109013977

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide?
The IUPAC name of 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide (CID 25149358) is 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide.
What is the SMILES notation for 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide?
The canonical SMILES for 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide is COc1ccccc1CNCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCCCCNCc1ccccc1OC.
What is the InChIKey of 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide?
The InChIKey is DVCMXOCDFWGIBH-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H52N4O4/c1-41-31-19-11-7-15-27(31)25-35-23-13-3-5-21-33(39)37-29-17-9-10-18-30(29)38-34(40)22-6-4-14-24-36-26-28-16-8-12-20-32(28)42-2/h7-8,11-12,15-16,19-20,29-30,35-36H,3-6,9-10,13-14,17-18,21-26H2,1-2H3,(H,37,39)(H,38,40)/t29-,30-/m1/s1.
What are the key properties of 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide?
6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide has a molecular weight of 580.81 g/mol, XLogP of 5.25, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methylamino]-N-[(1R,2R)-2-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]cyclohexyl]hexanamide is sourced from PubChem (CID 25149358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).