N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide

C33H48N2O5 — CID 57235543

IUPACN-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide
SMILESCOc1cccc(CCc2c(CCNC(=O)CCCCC(=O)NCCC3CCCCC3)ccc(OC)c2OC)c1
InChIInChI=1S/C33H48N2O5/c1-38-28-13-9-12-26(24-28)16-18-29-27(17-19-30(39-2)33(29)40-3)21-23-35-32(37)15-8-7-14-31(36)34-22-20-25-10-5-4-6-11-25/h9,12-13,17,19,24-25H,4-8,10-11,14-16,18,20-23H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyVJKNOHCUAWEFQS-UHFFFAOYSA-N
MW552.76 g/mol
LogP5.80
Rot. Bonds17

About N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide

N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide (PubChem CID 57235543) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide
PubChem CID57235543
Molecular FormulaC33H48N2O5
Molecular Weight552.76 g/mol
Exact Mass552.36
IUPAC NameN-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide
SMILESCOc1cccc(CCc2c(CCNC(=O)CCCCC(=O)NCCC3CCCCC3)ccc(OC)c2OC)c1
InChIInChI=1S/C33H48N2O5/c1-38-28-13-9-12-26(24-28)16-18-29-27(17-19-30(39-2)33(29)40-3)21-23-35-32(37)15-8-7-14-31(36)34-22-20-25-10-5-4-6-11-25/h9,12-13,17,19,24-25H,4-8,10-11,14-16,18,20-23H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyVJKNOHCUAWEFQS-UHFFFAOYSA-N
XLogP5.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-3,4-dimethoxyphenyl]ethyl]-N-(2-phenylethyl)hexanediamide
CID 23043900
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
3-cyclopentyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 78779689
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
2-(3-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 55248998
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-propylpropan-1-amine
CID 23043997
N-[2-(cycloheptylamino)ethyl]-2-(3-methoxyphenyl)acetamide
CID 119619150
3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 18947319
N-(2-cyclopentylethyl)-4-(4-methylphenyl)butanamide
CID 55774639
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide?
The IUPAC name of N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide (CID 57235543) is N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide.
What is the SMILES notation for N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide?
The canonical SMILES for N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide is COc1cccc(CCc2c(CCNC(=O)CCCCC(=O)NCCC3CCCCC3)ccc(OC)c2OC)c1.
What is the InChIKey of N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide?
The InChIKey is VJKNOHCUAWEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O5/c1-38-28-13-9-12-26(24-28)16-18-29-27(17-19-30(39-2)33(29)40-3)21-23-35-32(37)15-8-7-14-31(36)34-22-20-25-10-5-4-6-11-25/h9,12-13,17,19,24-25H,4-8,10-11,14-16,18,20-23H2,1-3H3,(H,34,36)(H,35,37).
What are the key properties of N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide?
N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide has a molecular weight of 552.76 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide is sourced from PubChem (CID 57235543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).