methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate

C18H28N2O4 — CID 67163687

IUPACmethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-12-6-5-11-19-13-14-7-9-15(10-8-14)16(21)23-4/h7-10,19H,5-6,11-13H2,1-4H3,(H,20,22)
InChIKeyXJWGXMYVYDYITJ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.87
Rot. Bonds8

About methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate

methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate (PubChem CID 67163687) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
PubChem CID67163687
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-12-6-5-11-19-13-14-7-9-15(10-8-14)16(21)23-4/h7-10,19H,5-6,11-13H2,1-4H3,(H,20,22)
InChIKeyXJWGXMYVYDYITJ-UHFFFAOYSA-N
XLogP2.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
CID 169043210
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate (CID 67163687) is methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate is COC(=O)c1ccc(CNCCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate?
The InChIKey is XJWGXMYVYDYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-12-6-5-11-19-13-14-7-9-15(10-8-14)16(21)23-4/h7-10,19H,5-6,11-13H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate?
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate has a molecular weight of 336.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate is sourced from PubChem (CID 67163687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).