2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid

C25H30N2O4 — CID 162334279

IUPAC2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid
SMILESCN(CCCC(C#N)(c1ccccc1)C1CC1)CCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N2.C2H2O4/c1-25(18-15-20-9-4-2-5-10-20)17-8-16-23(19-24,22-13-14-22)21-11-6-3-7-12-21;3-1(4)2(5)6/h2-7,9-12,22H,8,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyAGJLIUXXBVSMDX-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.97
Rot. Bonds9

About 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid

2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid (PubChem CID 162334279) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid.

Molecular Properties

Compound Name2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid
PubChem CID162334279
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid
SMILESCN(CCCC(C#N)(c1ccccc1)C1CC1)CCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N2.C2H2O4/c1-25(18-15-20-9-4-2-5-10-20)17-8-16-23(19-24,22-13-14-22)21-11-6-3-7-12-21;3-1(4)2(5)6/h2-7,9-12,22H,8,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyAGJLIUXXBVSMDX-UHFFFAOYSA-N
XLogP3.97
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oxalic acid;1-phenyl-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 16248651
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
Oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 23723097
2-Naphthalenemethanamine, 1,2-dihydro-N,N-dimethyl-4-phenyl-, ethanedioate (1:1)
CID 3068597
Oxalic acid;1-(2-phenylpropyl)piperidine
CID 23724331
4-(4-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674648
Indene-3-propylamine, 2-benzyl-N,N,beta-trimethyl-, oxalate (1:1)
CID 204446
Oxalic acid--2-(1-benzyl-1H-inden-3-yl)-N,N-diethylethan-1-amine (1/1)
CID 205588
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentane)-3'-methylamine, N,N-dimethyl-, ethanedioate (1:1)
CID 3039898
Oxalic acid--N,N-dimethyl-2-(4-phenyl-1,2-dihydronaphthalen-2-yl)ethan-1-amine (1/1)
CID 3068601
6-(Cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid
CID 3045873
3-Methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid
CID 46907275

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid?
The IUPAC name of 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid (CID 162334279) is 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid.
What is the SMILES notation for 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid?
The canonical SMILES for 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid is CN(CCCC(C#N)(c1ccccc1)C1CC1)CCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid?
The InChIKey is AGJLIUXXBVSMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2.C2H2O4/c1-25(18-15-20-9-4-2-5-10-20)17-8-16-23(19-24,22-13-14-22)21-11-6-3-7-12-21;3-1(4)2(5)6/h2-7,9-12,22H,8,13-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid?
2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid has a molecular weight of 422.53 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid is sourced from PubChem (CID 162334279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).