N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid

C22H33N3O10 — CID 158715651

IUPACN-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
SMILESCCN(CC)CCNC(=O)N1CCC(Oc2cccc(C)c2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H29N3O2.2C2H2O4/c1-4-20(5-2)12-10-19-18(22)21-11-9-17(14-21)23-16-8-6-7-15(3)13-16;2*3-1(4)2(5)6/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,19,22);2*(H,3,4)(H,5,6)
InChIKeyIJGTXVYOGUHGJJ-UHFFFAOYSA-N
MW499.52 g/mol
LogP0.81
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid

N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid (PubChem CID 158715651) has the molecular formula C22H33N3O10 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
PubChem CID158715651
Molecular FormulaC22H33N3O10
Molecular Weight499.52 g/mol
Exact Mass499.22
IUPAC NameN-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
SMILESCCN(CC)CCNC(=O)N1CCC(Oc2cccc(C)c2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H29N3O2.2C2H2O4/c1-4-20(5-2)12-10-19-18(22)21-11-9-17(14-21)23-16-8-6-7-15(3)13-16;2*3-1(4)2(5)6/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,19,22);2*(H,3,4)(H,5,6)
InChIKeyIJGTXVYOGUHGJJ-UHFFFAOYSA-N
XLogP0.81
TPSA194.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 159475474
N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
CID 122556550
3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide
CID 121495362
3-(3-methylphenoxy)-N-[(3S)-1-methylpiperidin-3-yl]azetidine-1-carboxamide
CID 125446145
N-[2-(dimethylamino)pentyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
CID 122571233
methyl N-[2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70757574
3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide
CID 122561495
4-[(3-methylphenoxy)methyl]-N-propylpiperidine-1-carboxamide
CID 110638938
2-methoxy-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
CID 70746806
(3R)-1-[2-(diethylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119968
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943
N-[2-(diethylamino)ethyl]-4-(3-methylphenoxy)butanamide
CID 78782902

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid (CID 158715651) is N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid is CCN(CC)CCNC(=O)N1CCC(Oc2cccc(C)c2)C1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
The InChIKey is IJGTXVYOGUHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2C2H2O4/c1-4-20(5-2)12-10-19-18(22)21-11-9-17(14-21)23-16-8-6-7-15(3)13-16;2*3-1(4)2(5)6/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,19,22);2*(H,3,4)(H,5,6).
What are the key properties of N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid has a molecular weight of 499.52 g/mol, XLogP of 0.81, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid is sourced from PubChem (CID 158715651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).