ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate

C19H24ClN3O3 — CID 56526255

IUPACethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)CC1CC1
InChIInChI=1S/C19H24ClN3O3/c1-2-26-19(25)8-10-23(13-14-3-4-14)9-7-18(24)22-16-6-5-15(12-21)17(20)11-16/h5-6,11,14H,2-4,7-10,13H2,1H3,(H,22,24)
InChIKeyPBJYTVIHGPMNJI-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.21
Rot. Bonds10

About ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate

ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate (PubChem CID 56526255) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate
PubChem CID56526255
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Nameethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)CC1CC1
InChIInChI=1S/C19H24ClN3O3/c1-2-26-19(25)8-10-23(13-14-3-4-14)9-7-18(24)22-16-6-5-15(12-21)17(20)11-16/h5-6,11,14H,2-4,7-10,13H2,1H3,(H,22,24)
InChIKeyPBJYTVIHGPMNJI-UHFFFAOYSA-N
XLogP3.21
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
N-(4-bromo-3-methylphenyl)-3-[cyclopropylmethyl(propyl)amino]propanamide
CID 2902696
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
ethyl 3-[[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-(cyclopropylmethyl)amino]propanoate
CID 49149265
N-(3-amino-4-fluorophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide
CID 63955514
ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate
CID 49232734
N-(4-cyanophenyl)-3-[cyclobutylmethyl(ethyl)amino]propanamide
CID 107398731
N-(3-amino-4-chlorophenyl)-2-[cyclopropylmethyl(propyl)amino]acetamide
CID 43588022
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
CID 67012255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate (CID 56526255) is ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate is CCOC(=O)CCN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)CC1CC1.
What is the InChIKey of ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate?
The InChIKey is PBJYTVIHGPMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-2-26-19(25)8-10-23(13-14-3-4-14)9-7-18(24)22-16-6-5-15(12-21)17(20)11-16/h5-6,11,14H,2-4,7-10,13H2,1H3,(H,22,24).
What are the key properties of ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate?
ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate has a molecular weight of 377.87 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate is sourced from PubChem (CID 56526255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).