(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide

C21H28ClN3O2+2 — CID 9389780

IUPAC(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H26ClN3O2/c1-16(21(26)23-19-4-3-5-20(14-19)27-2)25-12-10-24(11-13-25)15-17-6-8-18(22)9-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)/p+2/t16-/m0/s1
InChIKeyCARNVKIJNSFBCD-INIZCTEOSA-P
MW389.93 g/mol
LogP0.66
Rot. Bonds6

About (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide

(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide (PubChem CID 9389780) has the molecular formula C21H28ClN3O2+2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
PubChem CID9389780
Molecular FormulaC21H28ClN3O2+2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H26ClN3O2/c1-16(21(26)23-19-4-3-5-20(14-19)27-2)25-12-10-24(11-13-25)15-17-6-8-18(22)9-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)/p+2/t16-/m0/s1
InChIKeyCARNVKIJNSFBCD-INIZCTEOSA-P
XLogP0.66
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 7480755
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
ethyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931188
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide (CID 9389780) is (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is CARNVKIJNSFBCD-INIZCTEOSA-P. The full InChI is InChI=1S/C21H26ClN3O2/c1-16(21(26)23-19-4-3-5-20(14-19)27-2)25-12-10-24(11-13-25)15-17-6-8-18(22)9-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)/p+2/t16-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide?
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 389.93 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 9389780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).