2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C21H33ClN4O2 — CID 51941916

IUPAC2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCN1CCN(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CC1
InChIInChI=1S/C21H33ClN4O2/c1-4-25-12-14-26(15-13-25)11-7-10-23-21(28)19(16(2)3)24-20(27)17-8-5-6-9-18(17)22/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3,(H,23,28)(H,24,27)/t19-/m0/s1
InChIKeyNIIBLWOZKMYJSZ-IBGZPJMESA-N
MW408.97 g/mol
LogP2.24
Rot. Bonds9

About 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 51941916) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID51941916
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCN1CCN(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CC1
InChIInChI=1S/C21H33ClN4O2/c1-4-25-12-14-26(15-13-25)11-7-10-23-21(28)19(16(2)3)24-20(27)17-8-5-6-9-18(17)22/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3,(H,23,28)(H,24,27)/t19-/m0/s1
InChIKeyNIIBLWOZKMYJSZ-IBGZPJMESA-N
XLogP2.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 46402931
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55638967
N-[1-[3-(4-benzylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55634046
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55660238
2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 60553495
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 51941916) is 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CCN1CCN(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CC1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NIIBLWOZKMYJSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33ClN4O2/c1-4-25-12-14-26(15-13-25)11-7-10-23-21(28)19(16(2)3)24-20(27)17-8-5-6-9-18(17)22/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3,(H,23,28)(H,24,27)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 408.97 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51941916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).