ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate

C24H30ClF2N3O2 — CID 146412945

IUPACethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(N)CC2CC2)c(N)c1C(F)F
InChIInChI=1S/C24H30ClF2N3O2/c1-3-32-21(31)11-19(16-7-4-14(2)17(10-16)12-25)18-8-9-20(23(28)22(18)24(26)27)30(29)13-15-5-6-15/h4,7-10,15,19,24H,3,5-6,11-13,28-29H2,1-2H3
InChIKeyBMZVQQZNJZXLSR-UHFFFAOYSA-N
MW465.97 g/mol
LogP5.43
Rot. Bonds10

About ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate

ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (PubChem CID 146412945) has the molecular formula C24H30ClF2N3O2 and a molecular weight of 465.97 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
PubChem CID146412945
Molecular FormulaC24H30ClF2N3O2
Molecular Weight465.97 g/mol
Exact Mass465.20
IUPAC Nameethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(N)CC2CC2)c(N)c1C(F)F
InChIInChI=1S/C24H30ClF2N3O2/c1-3-32-21(31)11-19(16-7-4-14(2)17(10-16)12-25)18-8-9-20(23(28)22(18)24(26)27)30(29)13-15-5-6-15/h4,7-10,15,19,24H,3,5-6,11-13,28-29H2,1-2H3
InChIKeyBMZVQQZNJZXLSR-UHFFFAOYSA-N
XLogP5.43
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate with MolForge

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Related Compounds

Methyl 4-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
CID 144469818
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 145208416
Ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
3-[3-Amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 155179032
Ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138865
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138934
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
CID 135142060
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(4-chloro-3-methylphenyl)-2,2-dimethylpropanoate
CID 135142292
ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 135142363
Ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 135142398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (CID 146412945) is ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(N)CC2CC2)c(N)c1C(F)F.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The InChIKey is BMZVQQZNJZXLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF2N3O2/c1-3-32-21(31)11-19(16-7-4-14(2)17(10-16)12-25)18-8-9-20(23(28)22(18)24(26)27)30(29)13-15-5-6-15/h4,7-10,15,19,24H,3,5-6,11-13,28-29H2,1-2H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate has a molecular weight of 465.97 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 146412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).