methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate

C15H20ClN3O3 — CID 59516177

IUPACmethyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate
SMILESCOCCNC[C@H](CC(=O)OC)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H20ClN3O3/c1-21-6-5-18-10-13(8-15(20)22-2)19-12-4-3-11(9-17)14(16)7-12/h3-4,7,13,18-19H,5-6,8,10H2,1-2H3/t13-/m0/s1
InChIKeyHYNUECDYNPCDSW-ZDUSSCGKSA-N
MW325.80 g/mol
LogP1.79
Rot. Bonds9

About methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate

methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate (PubChem CID 59516177) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate
PubChem CID59516177
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Namemethyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate
SMILESCOCCNC[C@H](CC(=O)OC)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H20ClN3O3/c1-21-6-5-18-10-13(8-15(20)22-2)19-12-4-3-11(9-17)14(16)7-12/h3-4,7,13,18-19H,5-6,8,10H2,1-2H3/t13-/m0/s1
InChIKeyHYNUECDYNPCDSW-ZDUSSCGKSA-N
XLogP1.79
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
CID 59516277
tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
CID 143629410
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
2-chloro-4-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 133346847
2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899401
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308439
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate?
The IUPAC name of methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate (CID 59516177) is methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate?
The canonical SMILES for methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate is COCCNC[C@H](CC(=O)OC)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate?
The InChIKey is HYNUECDYNPCDSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-21-6-5-18-10-13(8-15(20)22-2)19-12-4-3-11(9-17)14(16)7-12/h3-4,7,13,18-19H,5-6,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate?
methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate has a molecular weight of 325.80 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate is sourced from PubChem (CID 59516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).