2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid

C17H27N3O2 — CID 83978214

IUPAC2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid
SMILESCCN(CC)c1ccc(C(C(=O)O)N2CCNCC2C)cc1
InChIInChI=1S/C17H27N3O2/c1-4-19(5-2)15-8-6-14(7-9-15)16(17(21)22)20-11-10-18-12-13(20)3/h6-9,13,16,18H,4-5,10-12H2,1-3H3,(H,21,22)
InChIKeyRKMZJXHYTCHNPC-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid

2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid (PubChem CID 83978214) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid
PubChem CID83978214
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid
SMILESCCN(CC)c1ccc(C(C(=O)O)N2CCNCC2C)cc1
InChIInChI=1S/C17H27N3O2/c1-4-19(5-2)15-8-6-14(7-9-15)16(17(21)22)20-11-10-18-12-13(20)3/h6-9,13,16,18H,4-5,10-12H2,1-3H3,(H,21,22)
InChIKeyRKMZJXHYTCHNPC-UHFFFAOYSA-N
XLogP1.95
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)ethanol
CID 83978231
2-(4-ethylphenyl)-N,N-dimethyl-2-(2-methylpiperazin-1-yl)acetamide
CID 83978474
2-[4-(diethylamino)phenyl]-2-morpholin-4-ylacetic acid
CID 84751366
2-(4-ethylphenyl)-2-(2-methylpiperazin-1-yl)-N,N-dipropylacetamide
CID 112539569
2-(2-methylpiperazin-1-yl)butanoic acid
CID 64663395
2-(2-methylpiperazin-1-yl)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 83979929
2-(2-methylpiperazin-1-yl)-1-morpholin-4-yl-2-pyridin-4-ylethanone
CID 83980011
2-methyl-3-[(2R)-2-methylpiperazin-1-yl]butanoic acid
CID 82761791
3-[(2S)-2-methylpiperazin-1-yl]butanoic acid
CID 82755213
(2R)-2-[4-(diethylamino)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171183486
2-(3-methoxyphenyl)-2-(2-methylpiperazin-1-yl)-N,N-dipropylacetamide
CID 112539363
N-ethyl-2-(2-methylpiperazin-1-yl)-N-phenylacetamide;hydrochloride
CID 119916315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid (CID 83978214) is 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid is CCN(CC)c1ccc(C(C(=O)O)N2CCNCC2C)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid?
The InChIKey is RKMZJXHYTCHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-19(5-2)15-8-6-14(7-9-15)16(17(21)22)20-11-10-18-12-13(20)3/h6-9,13,16,18H,4-5,10-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid?
2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid has a molecular weight of 305.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-2-(2-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83978214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).