N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide

C28H33ClN2O4 — CID 24992817

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide
SMILESCCN(CC)CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C28H33ClN2O4/c1-4-30(5-2)14-8-9-15-31(18-21-16-25-26(17-23(21)29)35-19-34-25)28(32)27-22-11-7-6-10-20(22)12-13-24(27)33-3/h6-7,10-13,16-17H,4-5,8-9,14-15,18-19H2,1-3H3
InChIKeyCLMSJXPUXCNYKX-UHFFFAOYSA-N
MW497.04 g/mol
LogP5.99
Rot. Bonds11

About N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide

N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide (PubChem CID 24992817) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide
PubChem CID24992817
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide
SMILESCCN(CC)CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C28H33ClN2O4/c1-4-30(5-2)14-8-9-15-31(18-21-16-25-26(17-23(21)29)35-19-34-25)28(32)27-22-11-7-6-10-20(22)12-13-24(27)33-3/h6-7,10-13,16-17H,4-5,8-9,14-15,18-19H2,1-3H3
InChIKeyCLMSJXPUXCNYKX-UHFFFAOYSA-N
XLogP5.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide (CID 24992817) is N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide is CCN(CC)CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c(OC)ccc2ccccc12.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide?
The InChIKey is CLMSJXPUXCNYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-4-30(5-2)14-8-9-15-31(18-21-16-25-26(17-23(21)29)35-19-34-25)28(32)27-22-11-7-6-10-20(22)12-13-24(27)33-3/h6-7,10-13,16-17H,4-5,8-9,14-15,18-19H2,1-3H3.
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide?
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 497.04 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 24992817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).