2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide

C19H24Cl2N4O2 — CID 56586104

IUPAC2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C19H24Cl2N4O2/c1-12(2)16(11-22)24-7-9-25(10-8-24)19(27)13(3)23-18(26)14-5-4-6-15(20)17(14)21/h4-6,12-13,16H,7-10H2,1-3H3,(H,23,26)
InChIKeyOCGDNTNHJQDPJG-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.80
Rot. Bonds5

About 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide

2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 56586104) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
PubChem CID56586104
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C19H24Cl2N4O2/c1-12(2)16(11-22)24-7-9-25(10-8-24)19(27)13(3)23-18(26)14-5-4-6-15(20)17(14)21/h4-6,12-13,16H,7-10H2,1-3H3,(H,23,26)
InChIKeyOCGDNTNHJQDPJG-UHFFFAOYSA-N
XLogP2.80
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585922
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2,3-dichloro-N-[1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55956189
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopropan-2-yl]-2,3-dichlorobenzamide
CID 119412842
2,3-dichloro-N-[1-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55838422
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CID 55789667
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195
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CID 55740337
2-chloro-N-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 110878743
2,3-dichloro-N-[1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55791792
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2,3-dichlorobenzamide;hydrochloride
CID 119634053
N-[1-[2-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,3-dichlorobenzamide;hydrochloride
CID 119469184

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide (CID 56586104) is 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The InChIKey is OCGDNTNHJQDPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2/c1-12(2)16(11-22)24-7-9-25(10-8-24)19(27)13(3)23-18(26)14-5-4-6-15(20)17(14)21/h4-6,12-13,16H,7-10H2,1-3H3,(H,23,26).
What are the key properties of 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 411.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56586104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).