2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C19H30N6O2 — CID 123520308

IUPAC2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1cccc(N(C)CCN(C)C)c1)c1nn[nH]n1
InChIInChI=1S/C19H30N6O2/c1-5-7-16(19(26)27)17(18-20-22-23-21-18)13-14-8-6-9-15(12-14)25(4)11-10-24(2)3/h6,8-9,12,16-17H,5,7,10-11,13H2,1-4H3,(H,26,27)(H,20,21,22,23)
InChIKeyGTEQBRBQWXSFNR-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.02
Rot. Bonds11

About 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 123520308) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID123520308
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(Cc1cccc(N(C)CCN(C)C)c1)c1nn[nH]n1
InChIInChI=1S/C19H30N6O2/c1-5-7-16(19(26)27)17(18-20-22-23-21-18)13-14-8-6-9-15(12-14)25(4)11-10-24(2)3/h6,8-9,12,16-17H,5,7,10-11,13H2,1-4H3,(H,26,27)(H,20,21,22,23)
InChIKeyGTEQBRBQWXSFNR-UHFFFAOYSA-N
XLogP2.02
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 123520308) is 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)C(Cc1cccc(N(C)CCN(C)C)c1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is GTEQBRBQWXSFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-7-16(19(26)27)17(18-20-22-23-21-18)13-14-8-6-9-15(12-14)25(4)11-10-24(2)3/h6,8-9,12,16-17H,5,7,10-11,13H2,1-4H3,(H,26,27)(H,20,21,22,23).
What are the key properties of 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 374.49 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 123520308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).