N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide

C21H24ClN3O3 — CID 7285972

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
SMILESCN1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24ClN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyQRIUCBXYBAFONJ-GOSISDBHSA-N
MW401.89 g/mol
LogP2.79
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide (PubChem CID 7285972) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
PubChem CID7285972
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
SMILESCN1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24ClN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyQRIUCBXYBAFONJ-GOSISDBHSA-N
XLogP2.79
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577264
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-(4-chlorophenyl)acetamide
CID 22583873
4-chloro-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931378
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
CID 29095512

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide (CID 7285972) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide is CN1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide?
The InChIKey is QRIUCBXYBAFONJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-24-8-10-25(11-9-24)18(16-4-7-19-20(12-16)28-14-27-19)13-23-21(26)15-2-5-17(22)6-3-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide has a molecular weight of 401.89 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide is sourced from PubChem (CID 7285972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).