ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate

C21H30N3O3+ — CID 160989261

IUPACethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C[N+]2(CC)CCCCCC2)c(C(=O)OCC)c1
InChIInChI=1S/C21H29N3O3/c1-5-24(11-9-7-8-10-12-24)15-19(25)23-20-16(3)13-17(22-4)14-18(20)21(26)27-6-2/h13-14H,5-12,15H2,1-3H3/p+1
InChIKeyXSAIOKOZAKFOSP-UHFFFAOYSA-O
MW372.49 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate

ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate (PubChem CID 160989261) has the molecular formula C21H30N3O3+ and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
PubChem CID160989261
Molecular FormulaC21H30N3O3+
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Nameethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C[N+]2(CC)CCCCCC2)c(C(=O)OCC)c1
InChIInChI=1S/C21H29N3O3/c1-5-24(11-9-7-8-10-12-24)15-19(25)23-20-16(3)13-17(22-4)14-18(20)21(26)27-6-2/h13-14H,5-12,15H2,1-3H3/p+1
InChIKeyXSAIOKOZAKFOSP-UHFFFAOYSA-O
XLogP4.07
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate?
The IUPAC name of ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate (CID 160989261) is ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate?
The canonical SMILES for ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate is [C-]#[N+]c1cc(C)c(NC(=O)C[N+]2(CC)CCCCCC2)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate?
The InChIKey is XSAIOKOZAKFOSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O3/c1-5-24(11-9-7-8-10-12-24)15-19(25)23-20-16(3)13-17(22-4)14-18(20)21(26)27-6-2/h13-14H,5-12,15H2,1-3H3/p+1.
What are the key properties of ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate?
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate has a molecular weight of 372.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate is sourced from PubChem (CID 160989261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).