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

C18H27N3O6 — CID 159475474

IUPACN-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
SMILESCc1cccc(OC2CCN(C(=O)NCCN(C)C)C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H25N3O2.C2H2O4/c1-13-5-4-6-14(11-13)21-15-7-9-19(12-15)16(20)17-8-10-18(2)3;3-1(4)2(5)6/h4-6,11,15H,7-10,12H2,1-3H3,(H,17,20);(H,3,4)(H,5,6)
InChIKeyNJDBVYIBXCNRGF-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.87
Rot. Bonds5

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

N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid (PubChem CID 159475474) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
PubChem CID159475474
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
SMILESCc1cccc(OC2CCN(C(=O)NCCN(C)C)C2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H25N3O2.C2H2O4/c1-13-5-4-6-14(11-13)21-15-7-9-19(12-15)16(20)17-8-10-18(2)3;3-1(4)2(5)6/h4-6,11,15H,7-10,12H2,1-3H3,(H,17,20);(H,3,4)(H,5,6)
InChIKeyNJDBVYIBXCNRGF-UHFFFAOYSA-N
XLogP0.87
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 158715651
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
2-methoxy-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
CID 70746806
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943
4-[(3-methylphenoxy)methyl]-N-propylpiperidine-1-carboxamide
CID 110638938
4-benzyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboxamide
CID 112969940
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid (CID 159475474) is N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid is Cc1cccc(OC2CCN(C(=O)NCCN(C)C)C2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
The InChIKey is NJDBVYIBXCNRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2H2O4/c1-13-5-4-6-14(11-13)21-15-7-9-19(12-15)16(20)17-8-10-18(2)3;3-1(4)2(5)6/h4-6,11,15H,7-10,12H2,1-3H3,(H,17,20);(H,3,4)(H,5,6).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid?
N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid has a molecular weight of 381.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid is sourced from PubChem (CID 159475474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).