2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid

C22H35N3O4 — CID 69100028

IUPAC2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid
SMILESCCCCOC(=O)N1CCN(CCN(C)Cc2cccc(C(C)C(=O)O)c2)CC1
InChIInChI=1S/C22H35N3O4/c1-4-5-15-29-22(28)25-13-11-24(12-14-25)10-9-23(3)17-19-7-6-8-20(16-19)18(2)21(26)27/h6-8,16,18H,4-5,9-15,17H2,1-3H3,(H,26,27)
InChIKeyKSKXWVWELSFVOV-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.86
Rot. Bonds10

About 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid

2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid (PubChem CID 69100028) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid
PubChem CID69100028
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid
SMILESCCCCOC(=O)N1CCN(CCN(C)Cc2cccc(C(C)C(=O)O)c2)CC1
InChIInChI=1S/C22H35N3O4/c1-4-5-15-29-22(28)25-13-11-24(12-14-25)10-9-23(3)17-19-7-6-8-20(16-19)18(2)21(26)27/h6-8,16,18H,4-5,9-15,17H2,1-3H3,(H,26,27)
InChIKeyKSKXWVWELSFVOV-UHFFFAOYSA-N
XLogP2.86
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]propanoate
CID 95139916
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-phenylethanone
CID 119878564
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
butyl aziridine-1-carboxylate
CID 12641
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119878618
ethyl 4-[3-[benzyl(ethyl)amino]-3-oxopropyl]piperazine-1-carboxylate
CID 109022893
(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119878601
butyl 4-[(3-bromo-5-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 91539737
3-(diethylamino)propyl 4-methylpiperazine-1-carboxylate
CID 515576
2-(4-aminophenyl)-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]ethanone
CID 119878570
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid (CID 69100028) is 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid is CCCCOC(=O)N1CCN(CCN(C)Cc2cccc(C(C)C(=O)O)c2)CC1.
What is the InChIKey of 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid?
The InChIKey is KSKXWVWELSFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-4-5-15-29-22(28)25-13-11-24(12-14-25)10-9-23(3)17-19-7-6-8-20(16-19)18(2)21(26)27/h6-8,16,18H,4-5,9-15,17H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid?
2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid has a molecular weight of 405.54 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-butoxycarbonylpiperazin-1-yl)ethyl-methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 69100028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).