[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate

C21H29ClN2O5 — CID 18287176

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)cc1OCC
InChIInChI=1S/C21H29ClN2O5/c1-7-9-28-18-16(22)10-15(11-17(18)27-8-2)20(26)29-14(5)19(25)24-21(6,12-23)13(3)4/h10-11,13-14H,7-9H2,1-6H3,(H,24,25)
InChIKeyKFZNROQJZASWMX-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.13
Rot. Bonds10

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 18287176) has the molecular formula C21H29ClN2O5 and a molecular weight of 424.93 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID18287176
Molecular FormulaC21H29ClN2O5
Molecular Weight424.93 g/mol
Exact Mass424.18
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)cc1OCC
InChIInChI=1S/C21H29ClN2O5/c1-7-9-28-18-16(22)10-15(11-17(18)27-8-2)20(26)29-14(5)19(25)24-21(6,12-23)13(3)4/h10-11,13-14H,7-9H2,1-6H3,(H,24,25)
InChIKeyKFZNROQJZASWMX-UHFFFAOYSA-N
XLogP4.13
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 8958163
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8603349
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8576938
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8578851
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 43015037
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55481846
methyl 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]-2-methylpropanoate
CID 30875825
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8853707
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 18287176) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)cc1OCC.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is KFZNROQJZASWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O5/c1-7-9-28-18-16(22)10-15(11-17(18)27-8-2)20(26)29-14(5)19(25)24-21(6,12-23)13(3)4/h10-11,13-14H,7-9H2,1-6H3,(H,24,25).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 424.93 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 18287176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).