ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate

C23H38N2O7 — CID 67351832

IUPACethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)NCCOC(=O)COc1ccc(CCCCN)cc1.CCOC(C)=O
InChIInChI=1S/C19H30N2O5.C4H8O2/c1-19(2,3)26-18(23)21-12-13-24-17(22)14-25-16-9-7-15(8-10-16)6-4-5-11-20;1-3-6-4(2)5/h7-10H,4-6,11-14,20H2,1-3H3,(H,21,23);3H2,1-2H3
InChIKeyMWLQUXHOJWXLMP-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.98
Rot. Bonds11

About ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate

ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate (PubChem CID 67351832) has the molecular formula C23H38N2O7 and a molecular weight of 454.56 g/mol. Its IUPAC name is ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate
PubChem CID67351832
Molecular FormulaC23H38N2O7
Molecular Weight454.56 g/mol
Exact Mass454.27
IUPAC Nameethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)NCCOC(=O)COc1ccc(CCCCN)cc1.CCOC(C)=O
InChIInChI=1S/C19H30N2O5.C4H8O2/c1-19(2,3)26-18(23)21-12-13-24-17(22)14-25-16-9-7-15(8-10-16)6-4-5-11-20;1-3-6-4(2)5/h7-10H,4-6,11-14,20H2,1-3H3,(H,21,23);3H2,1-2H3
InChIKeyMWLQUXHOJWXLMP-UHFFFAOYSA-N
XLogP2.98
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 135207377
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate?
The IUPAC name of ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate (CID 67351832) is ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate.
What is the SMILES notation for ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate?
The canonical SMILES for ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate is CC(C)(C)OC(=O)NCCOC(=O)COc1ccc(CCCCN)cc1.CCOC(C)=O.
What is the InChIKey of ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate?
The InChIKey is MWLQUXHOJWXLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5.C4H8O2/c1-19(2,3)26-18(23)21-12-13-24-17(22)14-25-16-9-7-15(8-10-16)6-4-5-11-20;1-3-6-4(2)5/h7-10H,4-6,11-14,20H2,1-3H3,(H,21,23);3H2,1-2H3.
What are the key properties of ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate?
ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate has a molecular weight of 454.56 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate is sourced from PubChem (CID 67351832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).