(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride

C24H31ClN4O5 — CID 18643647

IUPAC(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride
SMILESCl.NC(=O)C[C@H](NC(=O)CCc1ccc(O)cc1O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O5.ClH/c25-22(31)15-20(26-23(32)9-7-18-6-8-19(29)14-21(18)30)24(33)28-12-10-27(11-13-28)16-17-4-2-1-3-5-17;/h1-6,8,14,20,29-30H,7,9-13,15-16H2,(H2,25,31)(H,26,32);1H/t20-;/m0./s1
InChIKeyCEUIRIARQRGUMM-BDQAORGHSA-N
MW490.99 g/mol
LogP1.16
Rot. Bonds9

About (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride

(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride (PubChem CID 18643647) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound Name(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride
PubChem CID18643647
Molecular FormulaC24H31ClN4O5
Molecular Weight490.99 g/mol
Exact Mass490.20
IUPAC Name(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride
SMILESCl.NC(=O)C[C@H](NC(=O)CCc1ccc(O)cc1O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O5.ClH/c25-22(31)15-20(26-23(32)9-7-18-6-8-19(29)14-21(18)30)24(33)28-12-10-27(11-13-28)16-17-4-2-1-3-5-17;/h1-6,8,14,20,29-30H,7,9-13,15-16H2,(H2,25,31)(H,26,32);1H/t20-;/m0./s1
InChIKeyCEUIRIARQRGUMM-BDQAORGHSA-N
XLogP1.16
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-dihydroxybenzamide;hydrochloride
CID 18643643
N-[(2S)-4-amino-1-(4-benzylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-2,4-bis(phenylmethoxy)benzamide
CID 18643641
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)propanamide
CID 110625525
[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
N-[(2S)-5-amino-1-(4-benzylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-bis(phenylmethoxy)benzamide
CID 18643642
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
3-(2-aminophenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 120610126
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride?
The IUPAC name of (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride (CID 18643647) is (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride.
What is the SMILES notation for (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride?
The canonical SMILES for (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride is Cl.NC(=O)C[C@H](NC(=O)CCc1ccc(O)cc1O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride?
The InChIKey is CEUIRIARQRGUMM-BDQAORGHSA-N. The full InChI is InChI=1S/C24H30N4O5.ClH/c25-22(31)15-20(26-23(32)9-7-18-6-8-19(29)14-21(18)30)24(33)28-12-10-27(11-13-28)16-17-4-2-1-3-5-17;/h1-6,8,14,20,29-30H,7,9-13,15-16H2,(H2,25,31)(H,26,32);1H/t20-;/m0./s1.
What are the key properties of (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride?
(3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride has a molecular weight of 490.99 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-benzylpiperazin-1-yl)-3-[3-(2,4-dihydroxyphenyl)propanoylamino]-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 18643647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).