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

C22H30ClN3O2 — CID 145208447

IUPACethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(N)CC)c(N)c1C
InChIInChI=1S/C22H30ClN3O2/c1-5-26(25)20-10-9-18(15(4)22(20)24)19(12-21(27)28-6-2)16-8-7-14(3)17(11-16)13-23/h7-11,19H,5-6,12-13,24-25H2,1-4H3
InChIKeyZWYBWPVPKXBGAG-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.41
Rot. Bonds8

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

ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (PubChem CID 145208447) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
PubChem CID145208447
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Nameethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(N)CC)c(N)c1C
InChIInChI=1S/C22H30ClN3O2/c1-5-26(25)20-10-9-18(15(4)22(20)24)19(12-21(27)28-6-2)16-8-7-14(3)17(11-16)13-23/h7-11,19H,5-6,12-13,24-25H2,1-4H3
InChIKeyZWYBWPVPKXBGAG-UHFFFAOYSA-N
XLogP4.41
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (CID 145208447) is ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc(N(N)CC)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The InChIKey is ZWYBWPVPKXBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-5-26(25)20-10-9-18(15(4)22(20)24)19(12-21(27)28-6-2)16-8-7-14(3)17(11-16)13-23/h7-11,19H,5-6,12-13,24-25H2,1-4H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate has a molecular weight of 403.95 g/mol, XLogP of 4.41, 8 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(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 145208447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).