N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine

C29H48N2O2 — CID 138510458

IUPACN-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine
SMILESCCOCC1Cc2ccc(OC)cc2C(C)(CCNCC2CCCCC2)CCN1CC1CC1
InChIInChI=1S/C29H48N2O2/c1-4-33-22-26-18-25-12-13-27(32-3)19-28(25)29(2,15-17-31(26)21-24-10-11-24)14-16-30-20-23-8-6-5-7-9-23/h12-13,19,23-24,26,30H,4-11,14-18,20-22H2,1-3H3
InChIKeyZCUGTESWJJMKCA-UHFFFAOYSA-N
MW456.72 g/mol
LogP5.58
Rot. Bonds11

About N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine

N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine (PubChem CID 138510458) has the molecular formula C29H48N2O2 and a molecular weight of 456.72 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine
PubChem CID138510458
Molecular FormulaC29H48N2O2
Molecular Weight456.72 g/mol
Exact Mass456.37
IUPAC NameN-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine
SMILESCCOCC1Cc2ccc(OC)cc2C(C)(CCNCC2CCCCC2)CCN1CC1CC1
InChIInChI=1S/C29H48N2O2/c1-4-33-22-26-18-25-12-13-27(32-3)19-28(25)29(2,15-17-31(26)21-24-10-11-24)14-16-30-20-23-8-6-5-7-9-23/h12-13,19,23-24,26,30H,4-11,14-18,20-22H2,1-3H3
InChIKeyZCUGTESWJJMKCA-UHFFFAOYSA-N
XLogP5.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine?
The IUPAC name of N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine (CID 138510458) is N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine is CCOCC1Cc2ccc(OC)cc2C(C)(CCNCC2CCCCC2)CCN1CC1CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine?
The InChIKey is ZCUGTESWJJMKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O2/c1-4-33-22-26-18-25-12-13-27(32-3)19-28(25)29(2,15-17-31(26)21-24-10-11-24)14-16-30-20-23-8-6-5-7-9-23/h12-13,19,23-24,26,30H,4-11,14-18,20-22H2,1-3H3.
What are the key properties of N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine?
N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine has a molecular weight of 456.72 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[3-(cyclopropylmethyl)-2-(ethoxymethyl)-8-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethanamine is sourced from PubChem (CID 138510458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).