N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide

C22H27N3O3 — CID 43816680

IUPACN-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
SMILESO=C(CNCc1ccc2c(c1)OCO2)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H27N3O3/c26-22(15-23-14-17-5-10-20-21(13-17)28-16-27-20)24-18-6-8-19(9-7-18)25-11-3-1-2-4-12-25/h5-10,13,23H,1-4,11-12,14-16H2,(H,24,26)
InChIKeyZHZJUNCIGUEVME-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.52
Rot. Bonds6

About N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide

N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide (PubChem CID 43816680) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
PubChem CID43816680
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
SMILESO=C(CNCc1ccc2c(c1)OCO2)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H27N3O3/c26-22(15-23-14-17-5-10-20-21(13-17)28-16-27-20)24-18-6-8-19(9-7-18)25-11-3-1-2-4-12-25/h5-10,13,23H,1-4,11-12,14-16H2,(H,24,26)
InChIKeyZHZJUNCIGUEVME-UHFFFAOYSA-N
XLogP3.52
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid
CID 171668708
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113163325
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5169577
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide (CID 43816680) is N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide is O=C(CNCc1ccc2c(c1)OCO2)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide?
The InChIKey is ZHZJUNCIGUEVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22(15-23-14-17-5-10-20-21(13-17)28-16-27-20)24-18-6-8-19(9-7-18)25-11-3-1-2-4-12-25/h5-10,13,23H,1-4,11-12,14-16H2,(H,24,26).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide?
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide is sourced from PubChem (CID 43816680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).