2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid

C19H24N4O2 — CID 72865905

IUPAC2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
SMILESCCn1ccnc1CN(C)C(C(=O)O)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C19H24N4O2/c1-5-23-11-10-21-16(23)12-22(4)17(18(24)25)14-6-8-15(9-7-14)19(2,3)13-20/h6-11,17H,5,12H2,1-4H3,(H,24,25)
InChIKeyRFCRCRQNFBOPNS-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.96
Rot. Bonds7

About 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid

2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid (PubChem CID 72865905) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
PubChem CID72865905
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
SMILESCCn1ccnc1CN(C)C(C(=O)O)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C19H24N4O2/c1-5-23-11-10-21-16(23)12-22(4)17(18(24)25)14-6-8-15(9-7-14)19(2,3)13-20/h6-11,17H,5,12H2,1-4H3,(H,24,25)
InChIKeyRFCRCRQNFBOPNS-UHFFFAOYSA-N
XLogP2.96
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid (CID 72865905) is 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid is CCn1ccnc1CN(C)C(C(=O)O)c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
The InChIKey is RFCRCRQNFBOPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-5-23-11-10-21-16(23)12-22(4)17(18(24)25)14-6-8-15(9-7-14)19(2,3)13-20/h6-11,17H,5,12H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid?
2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid has a molecular weight of 340.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanopropan-2-yl)phenyl]-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 72865905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).