N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide

C17H16ClN3O5 — CID 17412169

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN3O5/c1-20(8-11-6-13(21(23)24)3-4-14(11)18)9-17(22)19-12-2-5-15-16(7-12)26-10-25-15/h2-7H,8-10H2,1H3,(H,19,22)
InChIKeyQITIKAPUGZMDCQ-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.05
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide (PubChem CID 17412169) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
PubChem CID17412169
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN3O5/c1-20(8-11-6-13(21(23)24)3-4-14(11)18)9-17(22)19-12-2-5-15-16(7-12)26-10-25-15/h2-7H,8-10H2,1H3,(H,19,22)
InChIKeyQITIKAPUGZMDCQ-UHFFFAOYSA-N
XLogP3.05
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433749
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24681096
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 71866107
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
CID 1263616

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide (CID 17412169) is N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide is CN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide?
The InChIKey is QITIKAPUGZMDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-20(8-11-6-13(21(23)24)3-4-14(11)18)9-17(22)19-12-2-5-15-16(7-12)26-10-25-15/h2-7H,8-10H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide has a molecular weight of 377.78 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 17412169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).