3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide

C24H34N4O8 — CID 159954706

IUPAC3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CC(OC)OC)c(N)c1.CNC(=O)c1ccc(CC(OC)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5.C12H18N2O3/c1-13-12(15)9-5-4-8(7-11(18-2)19-3)10(6-9)14(16)17;1-14-12(15)9-5-4-8(10(13)6-9)7-11(16-2)17-3/h4-6,11H,7H2,1-3H3,(H,13,15);4-6,11H,7,13H2,1-3H3,(H,14,15)
InChIKeyOCOIWRZBQGTUTA-UHFFFAOYSA-N
MW506.56 g/mol
LogP1.91
Rot. Bonds11

About 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide

3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide (PubChem CID 159954706) has the molecular formula C24H34N4O8 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide
PubChem CID159954706
Molecular FormulaC24H34N4O8
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CC(OC)OC)c(N)c1.CNC(=O)c1ccc(CC(OC)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5.C12H18N2O3/c1-13-12(15)9-5-4-8(7-11(18-2)19-3)10(6-9)14(16)17;1-14-12(15)9-5-4-8(10(13)6-9)7-11(16-2)17-3/h4-6,11H,7H2,1-3H3,(H,13,15);4-6,11H,7,13H2,1-3H3,(H,14,15)
InChIKeyOCOIWRZBQGTUTA-UHFFFAOYSA-N
XLogP1.91
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
CID 113304064

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide (CID 159954706) is 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(CC(OC)OC)c(N)c1.CNC(=O)c1ccc(CC(OC)OC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is OCOIWRZBQGTUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5.C12H18N2O3/c1-13-12(15)9-5-4-8(7-11(18-2)19-3)10(6-9)14(16)17;1-14-12(15)9-5-4-8(10(13)6-9)7-11(16-2)17-3/h4-6,11H,7H2,1-3H3,(H,13,15);4-6,11H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide?
3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 506.56 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2-dimethoxyethyl)-N-methylbenzamide;4-(2,2-dimethoxyethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 159954706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).