N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate

C31H52N4O13 — CID 110169527

IUPACN-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
SMILESCCN(CC)CCCN(CC(=O)N(CCO)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.CCO.CCO.O.O.O=C(O)C(=O)O
InChIInChI=1S/C25H34N4O5.C2H2O4.2C2H6O.2H2O/c1-3-26(4-2)15-8-16-28(25(32)22-11-13-23(14-12-22)29(33)34)20-24(31)27(17-18-30)19-21-9-6-5-7-10-21;3-1(4)2(5)6;2*1-2-3;;/h5-7,9-14,30H,3-4,8,15-20H2,1-2H3;(H,3,4)(H,5,6);2*3H,2H2,1H3;2*1H2
InChIKeyXGMZDKGCBSZCGB-UHFFFAOYSA-N
MW688.77 g/mol
LogP0.29
Rot. Bonds14

About N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate

N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate (PubChem CID 110169527) has the molecular formula C31H52N4O13 and a molecular weight of 688.77 g/mol. Its IUPAC name is N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate.

Molecular Properties

Compound NameN-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
PubChem CID110169527
Molecular FormulaC31H52N4O13
Molecular Weight688.77 g/mol
Exact Mass688.35
IUPAC NameN-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
SMILESCCN(CC)CCCN(CC(=O)N(CCO)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.CCO.CCO.O.O.O=C(O)C(=O)O
InChIInChI=1S/C25H34N4O5.C2H2O4.2C2H6O.2H2O/c1-3-26(4-2)15-8-16-28(25(32)22-11-13-23(14-12-22)29(33)34)20-24(31)27(17-18-30)19-21-9-6-5-7-10-21;3-1(4)2(5)6;2*1-2-3;;/h5-7,9-14,30H,3-4,8,15-20H2,1-2H3;(H,3,4)(H,5,6);2*3H,2H2,1H3;2*1H2
InChIKeyXGMZDKGCBSZCGB-UHFFFAOYSA-N
XLogP0.29
TPSA285.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.77
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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
N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
CID 18531946
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
CID 15741730
N-benzyl-N-ethyl-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 60685771
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide
CID 3297563

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate?
The IUPAC name of N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate (CID 110169527) is N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate.
What is the SMILES notation for N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate?
The canonical SMILES for N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate is CCN(CC)CCCN(CC(=O)N(CCO)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.CCO.CCO.O.O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate?
The InChIKey is XGMZDKGCBSZCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5.C2H2O4.2C2H6O.2H2O/c1-3-26(4-2)15-8-16-28(25(32)22-11-13-23(14-12-22)29(33)34)20-24(31)27(17-18-30)19-21-9-6-5-7-10-21;3-1(4)2(5)6;2*1-2-3;;/h5-7,9-14,30H,3-4,8,15-20H2,1-2H3;(H,3,4)(H,5,6);2*3H,2H2,1H3;2*1H2.
What are the key properties of N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate?
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate has a molecular weight of 688.77 g/mol, XLogP of 0.29, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate is sourced from PubChem (CID 110169527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).