N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride

C22H27ClN4O5 — CID 18643643

IUPACN-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride
SMILESCl.NC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O5.ClH/c23-20(29)13-18(24-21(30)17-7-6-16(27)12-19(17)28)22(31)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15;/h1-7,12,18,27-28H,8-11,13-14H2,(H2,23,29)(H,24,30);1H/t18-;/m0./s1
InChIKeyDAWXSHKXRQKKIB-FERBBOLQSA-N
MW462.93 g/mol
LogP0.84
Rot. Bonds7

About N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride

N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride (PubChem CID 18643643) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride
PubChem CID18643643
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC NameN-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride
SMILESCl.NC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O5.ClH/c23-20(29)13-18(24-21(30)17-7-6-16(27)12-19(17)28)22(31)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15;/h1-7,12,18,27-28H,8-11,13-14H2,(H2,23,29)(H,24,30);1H/t18-;/m0./s1
InChIKeyDAWXSHKXRQKKIB-FERBBOLQSA-N
XLogP0.84
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride
CID 18643647
N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide
CID 18643641
N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide
CID 54069995
N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide
CID 18643642
N-[1-(4-benzylpiperazin-1-yl)-1-oxopentan-2-yl]-2-methylbenzamide
CID 42702868
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
CID 155024934
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride?
The IUPAC name of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride (CID 18643643) is N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride?
The canonical SMILES for N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride is Cl.NC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride?
The InChIKey is DAWXSHKXRQKKIB-FERBBOLQSA-N. The full InChI is InChI=1S/C22H26N4O5.ClH/c23-20(29)13-18(24-21(30)17-7-6-16(27)12-19(17)28)22(31)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15;/h1-7,12,18,27-28H,8-11,13-14H2,(H2,23,29)(H,24,30);1H/t18-;/m0./s1.
What are the key properties of N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride?
N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride has a molecular weight of 462.93 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride is sourced from PubChem (CID 18643643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).