N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide

C25H26ClN3O2 — CID 18589364

IUPACN-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccc2ccccc12)N1CCCC1
InChIInChI=1S/C25H26ClN3O2/c26-20-12-10-18(11-13-20)16-27-24(30)25(31)28-17-23(29-14-3-4-15-29)22-9-5-7-19-6-1-2-8-21(19)22/h1-2,5-13,23H,3-4,14-17H2,(H,27,30)(H,28,31)
InChIKeyMFDSRIPKSNCLQO-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.06
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide

N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide (PubChem CID 18589364) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide
PubChem CID18589364
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC NameN-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccc2ccccc12)N1CCCC1
InChIInChI=1S/C25H26ClN3O2/c26-20-12-10-18(11-13-20)16-27-24(30)25(31)28-17-23(29-14-3-4-15-29)22-9-5-7-19-6-1-2-8-21(19)22/h1-2,5-13,23H,3-4,14-17H2,(H,27,30)(H,28,31)
InChIKeyMFDSRIPKSNCLQO-UHFFFAOYSA-N
XLogP4.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide (CID 18589364) is N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccc2ccccc12)N1CCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide?
The InChIKey is MFDSRIPKSNCLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c26-20-12-10-18(11-13-20)16-27-24(30)25(31)28-17-23(29-14-3-4-15-29)22-9-5-7-19-6-1-2-8-21(19)22/h1-2,5-13,23H,3-4,14-17H2,(H,27,30)(H,28,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide?
N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide has a molecular weight of 435.96 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N'-(2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl)oxamide is sourced from PubChem (CID 18589364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).