ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate

C23H28ClN3O2 — CID 146413336

IUPACethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate
SMILES[H]/N=C(\C1CC1)n1ccc(C(CC(=O)OCC)c2ccc(C)c(CCl)c2)c(C)/c1=N\[H]
InChIInChI=1S/C23H28ClN3O2/c1-4-29-21(28)12-20(17-6-5-14(2)18(11-17)13-24)19-9-10-27(22(25)15(19)3)23(26)16-7-8-16/h5-6,9-11,16,20,25-26H,4,7-8,12-13H2,1-3H3/b25-22+,26-23+
InChIKeyLWNHRGMPPRTPPH-FXMCMDAWSA-N
MW413.95 g/mol
LogP4.64
Rot. Bonds7

About ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate

ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate (PubChem CID 146413336) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate
PubChem CID146413336
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Nameethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate
SMILES[H]/N=C(\C1CC1)n1ccc(C(CC(=O)OCC)c2ccc(C)c(CCl)c2)c(C)/c1=N\[H]
InChIInChI=1S/C23H28ClN3O2/c1-4-29-21(28)12-20(17-6-5-14(2)18(11-17)13-24)19-9-10-27(22(25)15(19)3)23(26)16-7-8-16/h5-6,9-11,16,20,25-26H,4,7-8,12-13H2,1-3H3/b25-22+,26-23+
InChIKeyLWNHRGMPPRTPPH-FXMCMDAWSA-N
XLogP4.64
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate (CID 146413336) is ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate is [H]/N=C(\C1CC1)n1ccc(C(CC(=O)OCC)c2ccc(C)c(CCl)c2)c(C)/c1=N\[H].
What is the InChIKey of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate?
The InChIKey is LWNHRGMPPRTPPH-FXMCMDAWSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-4-29-21(28)12-20(17-6-5-14(2)18(11-17)13-24)19-9-10-27(22(25)15(19)3)23(26)16-7-8-16/h5-6,9-11,16,20,25-26H,4,7-8,12-13H2,1-3H3/b25-22+,26-23+.
What are the key properties of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate?
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate has a molecular weight of 413.95 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate is sourced from PubChem (CID 146413336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).