4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate

C36H62N4O9 — CID 110169420

IUPAC4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate
SMILESCCCCN(CCCC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc(NC(C)=O)cc1.O.O.O=C(O)C(=O)O
InChIInChI=1S/C34H56N4O3.C2H2O4.2H2O/c1-4-6-23-36(24-7-5-2)25-14-26-37(34(41)29-19-21-30(22-20-29)35-28(3)39)27-33(40)38(31-15-10-8-11-16-31)32-17-12-9-13-18-32;3-1(4)2(5)6;;/h19-22,31-32H,4-18,23-27H2,1-3H3,(H,35,39);(H,3,4)(H,5,6);2*1H2
InChIKeyBXFYFLUVXMSOEU-UHFFFAOYSA-N
MW694.91 g/mol
LogP4.38
Rot. Bonds16

About 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate

4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate (PubChem CID 110169420) has the molecular formula C36H62N4O9 and a molecular weight of 694.91 g/mol. Its IUPAC name is 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate.

Molecular Properties

Compound Name4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate
PubChem CID110169420
Molecular FormulaC36H62N4O9
Molecular Weight694.91 g/mol
Exact Mass694.45
IUPAC Name4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate
SMILESCCCCN(CCCC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc(NC(C)=O)cc1.O.O.O=C(O)C(=O)O
InChIInChI=1S/C34H56N4O3.C2H2O4.2H2O/c1-4-6-23-36(24-7-5-2)25-14-26-37(34(41)29-19-21-30(22-20-29)35-28(3)39)27-33(40)38(31-15-10-8-11-16-31)32-17-12-9-13-18-32;3-1(4)2(5)6;;/h19-22,31-32H,4-18,23-27H2,1-3H3,(H,35,39);(H,3,4)(H,5,6);2*1H2
InChIKeyBXFYFLUVXMSOEU-UHFFFAOYSA-N
XLogP4.38
TPSA210.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.91
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide
CID 10697594
3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride
CID 110168580
4-(cyclohexanecarbonylamino)-N,N-dipropylbenzamide
CID 17196139
ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate
CID 172747346
N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;hydrate;dihydrochloride
CID 18531948
4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 8503773
N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide
CID 3136485
4-acetamido-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[2-(diethylamino)ethyl]benzamide
CID 10812937
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
4-acetamido-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 37012021
4-(cyclopropanecarbonylamino)-N,N-dipropylbenzamide
CID 17196138
N-butyl-N-ethyl-4-[(1-phenylcyclopentanecarbonyl)amino]benzamide
CID 2947985

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate?
The IUPAC name of 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate (CID 110169420) is 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate.
What is the SMILES notation for 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate?
The canonical SMILES for 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate is CCCCN(CCCC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc(NC(C)=O)cc1.O.O.O=C(O)C(=O)O.
What is the InChIKey of 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate?
The InChIKey is BXFYFLUVXMSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O3.C2H2O4.2H2O/c1-4-6-23-36(24-7-5-2)25-14-26-37(34(41)29-19-21-30(22-20-29)35-28(3)39)27-33(40)38(31-15-10-8-11-16-31)32-17-12-9-13-18-32;3-1(4)2(5)6;;/h19-22,31-32H,4-18,23-27H2,1-3H3,(H,35,39);(H,3,4)(H,5,6);2*1H2.
What are the key properties of 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate?
4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate has a molecular weight of 694.91 g/mol, XLogP of 4.38, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-(dibutylamino)propyl]-N-[2-(dicyclohexylamino)-2-oxoethyl]benzamide;oxalic acid;dihydrate is sourced from PubChem (CID 110169420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).