N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide

C27H36N2O4 — CID 42725267

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCN2CCOCC2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H36N2O4/c1-2-3-4-6-22-7-10-24(11-8-22)27(30)29(14-5-13-28-15-17-31-18-16-28)20-23-9-12-25-26(19-23)33-21-32-25/h7-12,19H,2-6,13-18,20-21H2,1H3
InChIKeyWGPGGHSJQYYCNV-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.51
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide (PubChem CID 42725267) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
PubChem CID42725267
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCN2CCOCC2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H36N2O4/c1-2-3-4-6-22-7-10-24(11-8-22)27(30)29(14-5-13-28-15-17-31-18-16-28)20-23-9-12-25-26(19-23)33-21-32-25/h7-12,19H,2-6,13-18,20-21H2,1H3
InChIKeyWGPGGHSJQYYCNV-UHFFFAOYSA-N
XLogP4.51
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.51
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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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 5244811
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 4205901
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 4083024
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4585832
4-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]morpholine
CID 170870679
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4133885
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42723877
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 4199822
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 5086130

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide (CID 42725267) is N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCCN2CCOCC2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide?
The InChIKey is WGPGGHSJQYYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-2-3-4-6-22-7-10-24(11-8-22)27(30)29(14-5-13-28-15-17-31-18-16-28)20-23-9-12-25-26(19-23)33-21-32-25/h7-12,19H,2-6,13-18,20-21H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide has a molecular weight of 452.60 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide is sourced from PubChem (CID 42725267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).