2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid

C20H29ClN2O2 — CID 70478323

IUPAC2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid
SMILESCCCN(CCC)CCCC(C#N)(Cc1cccc(C)c1Cl)C(=O)O
InChIInChI=1S/C20H29ClN2O2/c1-4-11-23(12-5-2)13-7-10-20(15-22,19(24)25)14-17-9-6-8-16(3)18(17)21/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,24,25)
InChIKeyMIKOCLRNYFHSBH-UHFFFAOYSA-N
MW364.92 g/mol
LogP4.69
Rot. Bonds11

About 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid

2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid (PubChem CID 70478323) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid
PubChem CID70478323
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid
SMILESCCCN(CCC)CCCC(C#N)(Cc1cccc(C)c1Cl)C(=O)O
InChIInChI=1S/C20H29ClN2O2/c1-4-11-23(12-5-2)13-7-10-20(15-22,19(24)25)14-17-9-6-8-16(3)18(17)21/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,24,25)
InChIKeyMIKOCLRNYFHSBH-UHFFFAOYSA-N
XLogP4.69
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid?
The IUPAC name of 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid (CID 70478323) is 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid?
The canonical SMILES for 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid is CCCN(CCC)CCCC(C#N)(Cc1cccc(C)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid?
The InChIKey is MIKOCLRNYFHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-4-11-23(12-5-2)13-7-10-20(15-22,19(24)25)14-17-9-6-8-16(3)18(17)21/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,24,25).
What are the key properties of 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid?
2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid has a molecular weight of 364.92 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid is sourced from PubChem (CID 70478323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).