2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide

C22H27ClN4O — CID 120967927

IUPAC2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(CN2CCC(N3CCNCC3)C2)c1)c1ccccc1Cl
InChIInChI=1S/C22H27ClN4O/c23-21-7-2-1-6-20(21)22(28)25-18-5-3-4-17(14-18)15-26-11-8-19(16-26)27-12-9-24-10-13-27/h1-7,14,19,24H,8-13,15-16H2,(H,25,28)
InChIKeyBTVSKCLWXVKJQV-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.07
Rot. Bonds5

About 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide

2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide (PubChem CID 120967927) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide
PubChem CID120967927
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(CN2CCC(N3CCNCC3)C2)c1)c1ccccc1Cl
InChIInChI=1S/C22H27ClN4O/c23-21-7-2-1-6-20(21)22(28)25-18-5-3-4-17(14-18)15-26-11-8-19(16-26)27-12-9-24-10-13-27/h1-7,14,19,24H,8-13,15-16H2,(H,25,28)
InChIKeyBTVSKCLWXVKJQV-UHFFFAOYSA-N
XLogP3.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide;hydrochloride
CID 120967926
2-chloro-N-[3-(2,8-diazaspiro[4.5]decan-2-ylmethyl)phenyl]benzamide
CID 120906565
2-chloro-N-[3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]benzamide;hydrochloride
CID 120907723
(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038743
1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]piperidine-2-carboxylic acid
CID 122040449
2-fluoro-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 110921235
2-chloro-N-[3-[(2,5-dimethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 120905897
1-[[3-[[2-(4-chlorobenzoyl)benzoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55858769
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
4-amino-2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide;dihydrochloride
CID 119852975
2-chloro-N-[2-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 42244340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide (CID 120967927) is 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide is O=C(Nc1cccc(CN2CCC(N3CCNCC3)C2)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide?
The InChIKey is BTVSKCLWXVKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-21-7-2-1-6-20(21)22(28)25-18-5-3-4-17(14-18)15-26-11-8-19(16-26)27-12-9-24-10-13-27/h1-7,14,19,24H,8-13,15-16H2,(H,25,28).
What are the key properties of 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide?
2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide has a molecular weight of 398.94 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 120967927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).