N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate

C17H26N4O9 — CID 18531946

IUPACN-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
SMILESCCN(CC)CCN(CC(N)=O)C(=O)c1ccc([N+](=O)[O-])cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C15H22N4O4.C2H2O4.H2O/c1-3-17(4-2)9-10-18(11-14(16)20)15(21)12-5-7-13(8-6-12)19(22)23;3-1(4)2(5)6;/h5-8H,3-4,9-11H2,1-2H3,(H2,16,20);(H,3,4)(H,5,6);1H2
InChIKeyLNCIMOHBVLDSQO-UHFFFAOYSA-N
MW430.41 g/mol
LogP-0.81
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate

N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate (PubChem CID 18531946) has the molecular formula C17H26N4O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
PubChem CID18531946
Molecular FormulaC17H26N4O9
Molecular Weight430.41 g/mol
Exact Mass430.17
IUPAC NameN-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
SMILESCCN(CC)CCN(CC(N)=O)C(=O)c1ccc([N+](=O)[O-])cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C15H22N4O4.C2H2O4.H2O/c1-3-17(4-2)9-10-18(11-14(16)20)15(21)12-5-7-13(8-6-12)19(22)23;3-1(4)2(5)6;/h5-8H,3-4,9-11H2,1-2H3,(H2,16,20);(H,3,4)(H,5,6);1H2
InChIKeyLNCIMOHBVLDSQO-UHFFFAOYSA-N
XLogP-0.81
TPSA215.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid
CID 110193982
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
CID 110169527
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate (CID 18531946) is N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate is CCN(CC)CCN(CC(N)=O)C(=O)c1ccc([N+](=O)[O-])cc1.O.O=C(O)C(=O)O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate?
The InChIKey is LNCIMOHBVLDSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.C2H2O4.H2O/c1-3-17(4-2)9-10-18(11-14(16)20)15(21)12-5-7-13(8-6-12)19(22)23;3-1(4)2(5)6;/h5-8H,3-4,9-11H2,1-2H3,(H2,16,20);(H,3,4)(H,5,6);1H2.
What are the key properties of N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate?
N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate has a molecular weight of 430.41 g/mol, XLogP of -0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate is sourced from PubChem (CID 18531946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).