N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate

C21H29N3O7 — CID 70402901

IUPACN-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate
SMILESCN(C)CCNC(=O)N1CCC(Oc2cccc3ccccc23)C1.O.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O2.C2H2O4.H2O/c1-21(2)13-11-20-19(23)22-12-10-16(14-22)24-18-9-5-7-15-6-3-4-8-17(15)18;3-1(4)2(5)6;/h3-9,16H,10-14H2,1-2H3,(H,20,23);(H,3,4)(H,5,6);1H2
InChIKeyHCHGUGJBECSQAC-UHFFFAOYSA-N
MW435.48 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate

N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate (PubChem CID 70402901) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate
PubChem CID70402901
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate
SMILESCN(C)CCNC(=O)N1CCC(Oc2cccc3ccccc23)C1.O.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O2.C2H2O4.H2O/c1-21(2)13-11-20-19(23)22-12-10-16(14-22)24-18-9-5-7-15-6-3-4-8-17(15)18;3-1(4)2(5)6;/h3-9,16H,10-14H2,1-2H3,(H,20,23);(H,3,4)(H,5,6);1H2
InChIKeyHCHGUGJBECSQAC-UHFFFAOYSA-N
XLogP0.89
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate (CID 70402901) is N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate is CN(C)CCNC(=O)N1CCC(Oc2cccc3ccccc23)C1.O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate?
The InChIKey is HCHGUGJBECSQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2H2O4.H2O/c1-21(2)13-11-20-19(23)22-12-10-16(14-22)24-18-9-5-7-15-6-3-4-8-17(15)18;3-1(4)2(5)6;/h3-9,16H,10-14H2,1-2H3,(H,20,23);(H,3,4)(H,5,6);1H2.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate?
N-[2-(dimethylamino)ethyl]-3-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate has a molecular weight of 435.48 g/mol, XLogP of 0.89, 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-naphthalen-1-yloxypyrrolidine-1-carboxamide;oxalic acid;hydrate is sourced from PubChem (CID 70402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).