2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid

C18H27N3O3 — CID 120581023

IUPAC2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-14(2)21(13-17(22)23)18(24)16-6-4-15(5-7-16)12-20-10-8-19(3)9-11-20/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKeyVPFRRNIXUKRWSX-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.37
Rot. Bonds6

About 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid

2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid (PubChem CID 120581023) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid
PubChem CID120581023
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-14(2)21(13-17(22)23)18(24)16-6-4-15(5-7-16)12-20-10-8-19(3)9-11-20/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKeyVPFRRNIXUKRWSX-UHFFFAOYSA-N
XLogP1.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
N-(3-amino-4-methylpentyl)-N-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119657579
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
N-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 91373409
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
N-benzyl-4-(4-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109046122
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119652718
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid (CID 120581023) is 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid?
The InChIKey is VPFRRNIXUKRWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(2)21(13-17(22)23)18(24)16-6-4-15(5-7-16)12-20-10-8-19(3)9-11-20/h4-7,14H,8-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid?
2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120581023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).