methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate

C17H24N2O4 — CID 143734265

IUPACmethyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC/N=C(/CCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-3-18-15(16(20)22-2)11-7-8-12-19-17(21)23-13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,19,21)/b18-15-
InChIKeyCDIKIEBWLJRMGL-SDXDJHTJSA-N
MW320.39 g/mol
LogP2.72
Rot. Bonds9

About methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate

methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 143734265) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID143734265
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC/N=C(/CCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-3-18-15(16(20)22-2)11-7-8-12-19-17(21)23-13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,19,21)/b18-15-
InChIKeyCDIKIEBWLJRMGL-SDXDJHTJSA-N
XLogP2.72
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(8-bromooctyl)carbamate
CID 86200547

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate (CID 143734265) is methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate is CC/N=C(/CCCCNC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is CDIKIEBWLJRMGL-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-18-15(16(20)22-2)11-7-8-12-19-17(21)23-13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,19,21)/b18-15-.
What are the key properties of methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate?
methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 320.39 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylimino-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 143734265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).