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

C14H22ClN3O+2 — CID 9258359

IUPAC(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-11(14(16)19)18-7-5-17(6-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3,(H2,16,19)/p+2/t11-/m0/s1
InChIKeyLIPRGBUJSXKVKT-NSHDSACASA-P
MW283.80 g/mol
LogP-1.50
Rot. Bonds4

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

(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9258359) has the molecular formula C14H22ClN3O+2 and a molecular weight of 283.80 g/mol. Its IUPAC name is (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9258359
Molecular FormulaC14H22ClN3O+2
Molecular Weight283.80 g/mol
Exact Mass283.14
IUPAC Name(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-11(14(16)19)18-7-5-17(6-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3,(H2,16,19)/p+2/t11-/m0/s1
InChIKeyLIPRGBUJSXKVKT-NSHDSACASA-P
XLogP-1.50
TPSA51.97 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9258677
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9258359) is (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is C[C@@H](C(N)=O)[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is LIPRGBUJSXKVKT-NSHDSACASA-P. The full InChI is InChI=1S/C14H20ClN3O/c1-11(14(16)19)18-7-5-17(6-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3,(H2,16,19)/p+2/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 283.80 g/mol, XLogP of -1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9258359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).