(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium

C17H23ClN3O2+ — CID 9136837

IUPAC(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(11-19,13-4-5-13)20-16(22)10-21(2)9-12-8-14(18)6-7-15(12)23-3/h6-8,13H,4-5,9-10H2,1-3H3,(H,20,22)/p+1/t17-/m0/s1
InChIKeyYNFNJUNPWXYPFD-KRWDZBQOSA-O
MW336.84 g/mol
LogP1.17
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium

(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 9136837) has the molecular formula C17H23ClN3O2+ and a molecular weight of 336.84 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID9136837
Molecular FormulaC17H23ClN3O2+
Molecular Weight336.84 g/mol
Exact Mass336.15
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(11-19,13-4-5-13)20-16(22)10-21(2)9-12-8-14(18)6-7-15(12)23-3/h6-8,13H,4-5,9-10H2,1-3H3,(H,20,22)/p+1/t17-/m0/s1
InChIKeyYNFNJUNPWXYPFD-KRWDZBQOSA-O
XLogP1.17
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9136682
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9136688
(5-chloro-2-methoxyphenyl)methyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136506
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436370
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9136576
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136480
(5-chloro-2-methoxyphenyl)methyl-[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 9137366

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium (CID 9136837) is (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)CC(=O)N[C@@](C)(C#N)C1CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is YNFNJUNPWXYPFD-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(11-19,13-4-5-13)20-16(22)10-21(2)9-12-8-14(18)6-7-15(12)23-3/h6-8,13H,4-5,9-10H2,1-3H3,(H,20,22)/p+1/t17-/m0/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium?
(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 336.84 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9136837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).