3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C23H28ClN3O2 — CID 92987604

IUPAC3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H28ClN3O2/c24-20-6-8-21(9-7-20)27-12-10-26(11-13-27)17-18-3-1-4-19(15-18)23(28)25-16-22-5-2-14-29-22/h1,3-4,6-9,15,22H,2,5,10-14,16-17H2,(H,25,28)/t22-/m0/s1
InChIKeyMDNXPTLNDJJHFQ-QFIPXVFZSA-N
MW413.95 g/mol
LogP3.57
Rot. Bonds6

About 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 92987604) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID92987604
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H28ClN3O2/c24-20-6-8-21(9-7-20)27-12-10-26(11-13-27)17-18-3-1-4-19(15-18)23(28)25-16-22-5-2-14-29-22/h1,3-4,6-9,15,22H,2,5,10-14,16-17H2,(H,25,28)/t22-/m0/s1
InChIKeyMDNXPTLNDJJHFQ-QFIPXVFZSA-N
XLogP3.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228768
N-benzyl-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzamide
CID 42858908
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46055817
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824807
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 46524153
N-[[(2R)-oxan-2-yl]methyl]-4-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 126425605
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
3-[(4-chlorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 109063950
3-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 50814389
N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109252363
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42830382

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 92987604) is 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is MDNXPTLNDJJHFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c24-20-6-8-21(9-7-20)27-12-10-26(11-13-27)17-18-3-1-4-19(15-18)23(28)25-16-22-5-2-14-29-22/h1,3-4,6-9,15,22H,2,5,10-14,16-17H2,(H,25,28)/t22-/m0/s1.
What are the key properties of 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 413.95 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 92987604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).