2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid

C14H18N4O3 — CID 83968742

IUPAC2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid
SMILESCCN(CC)C(=O)Cn1nc2ccc(CC(=O)O)cc2n1
InChIInChI=1S/C14H18N4O3/c1-3-17(4-2)13(19)9-18-15-11-6-5-10(8-14(20)21)7-12(11)16-18/h5-7H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyPCWLEADCOYAGMH-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.93
Rot. Bonds6

About 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid

2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid (PubChem CID 83968742) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid
PubChem CID83968742
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid
SMILESCCN(CC)C(=O)Cn1nc2ccc(CC(=O)O)cc2n1
InChIInChI=1S/C14H18N4O3/c1-3-17(4-2)13(19)9-18-15-11-6-5-10(8-14(20)21)7-12(11)16-18/h5-7H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyPCWLEADCOYAGMH-UHFFFAOYSA-N
XLogP0.93
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid
CID 83968747
2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
CID 83968766
2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
CID 83968753
2-[4-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345821
2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetic acid
CID 879607
2-[3-(N-phenylanilino)phenyl]acetic acid
CID 170886645
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
2-[1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-yl]acetic acid
CID 82142230
2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid
CID 94743217
2-(4-ethenyl-3-ethylphenyl)acetic acid
CID 143512870
2-[3-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]acetic acid
CID 136546895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid (CID 83968742) is 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid is CCN(CC)C(=O)Cn1nc2ccc(CC(=O)O)cc2n1.
What is the InChIKey of 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid?
The InChIKey is PCWLEADCOYAGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-17(4-2)13(19)9-18-15-11-6-5-10(8-14(20)21)7-12(11)16-18/h5-7H,3-4,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid?
2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid is sourced from PubChem (CID 83968742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).