N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide

C20H21ClN2O5 — CID 55880096

IUPACN-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21ClN2O5/c1-26-15-4-2-14(3-5-15)20(25)23-7-6-22-18(24)12-13-10-16(21)19-17(11-13)27-8-9-28-19/h2-5,10-11H,6-9,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyBUQPYMJFCZFAPT-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.21
Rot. Bonds7

About N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 55880096) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
PubChem CID55880096
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC NameN-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21ClN2O5/c1-26-15-4-2-14(3-5-15)20(25)23-7-6-22-18(24)12-13-10-16(21)19-17(11-13)27-8-9-28-19/h2-5,10-11H,6-9,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyBUQPYMJFCZFAPT-UHFFFAOYSA-N
XLogP2.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.21
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

5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
3,4-dichloro-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzamide
CID 34819420
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
CID 51284084
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 18155595
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide (CID 55880096) is N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is BUQPYMJFCZFAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-26-15-4-2-14(3-5-15)20(25)23-7-6-22-18(24)12-13-10-16(21)19-17(11-13)27-8-9-28-19/h2-5,10-11H,6-9,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 404.85 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 55880096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).