(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

C17H27ClN4O3+2 — CID 8774511

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C17H25ClN4O3/c1-12(22-8-6-21(7-9-22)11-16(23)19-2)17(24)20-14-10-13(18)4-5-15(14)25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,23)(H,20,24)/p+2/t12-/m0/s1
InChIKeyVNAVWRJMTHWZOR-LBPRGKRZSA-P
MW370.88 g/mol
LogP-1.79
Rot. Bonds6

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8774511) has the molecular formula C17H27ClN4O3+2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8774511
Molecular FormulaC17H27ClN4O3+2
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C17H25ClN4O3/c1-12(22-8-6-21(7-9-22)11-16(23)19-2)17(24)20-14-10-13(18)4-5-15(14)25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,23)(H,20,24)/p+2/t12-/m0/s1
InChIKeyVNAVWRJMTHWZOR-LBPRGKRZSA-P
XLogP-1.79
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8774385
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
CID 7986990
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (CID 8774511) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is CNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is VNAVWRJMTHWZOR-LBPRGKRZSA-P. The full InChI is InChI=1S/C17H25ClN4O3/c1-12(22-8-6-21(7-9-22)11-16(23)19-2)17(24)20-14-10-13(18)4-5-15(14)25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,23)(H,20,24)/p+2/t12-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 370.88 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8774511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).