[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen

C16H30N2O4 — CID 144997523

IUPAC[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
SMILESCC.CC(C)C(=O)OCc1ccc(NC(=O)OCCN)cc1.[H][H].[H][H]
InChIInChI=1S/C14H20N2O4.C2H6.2H2/c1-10(2)13(17)20-9-11-3-5-12(6-4-11)16-14(18)19-8-7-15;1-2;;/h3-6,10H,7-9,15H2,1-2H3,(H,16,18);1-2H3;2*1H
InChIKeyIIEZWYCZEDWZGS-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.41
Rot. Bonds6

About [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen

[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen (PubChem CID 144997523) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen.

Molecular Properties

Compound Name[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
PubChem CID144997523
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
SMILESCC.CC(C)C(=O)OCc1ccc(NC(=O)OCCN)cc1.[H][H].[H][H]
InChIInChI=1S/C14H20N2O4.C2H6.2H2/c1-10(2)13(17)20-9-11-3-5-12(6-4-11)16-14(18)19-8-7-15;1-2;;/h3-6,10H,7-9,15H2,1-2H3,(H,16,18);1-2H3;2*1H
InChIKeyIIEZWYCZEDWZGS-UHFFFAOYSA-N
XLogP3.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
[5-[(4-hydroxyphenyl)carbamoyloxy]-3-methylpentyl] N-(4-hydroxyphenyl)carbamate
CID 70350686
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
[4-[(1-methylpyrrolidine-2-carbonyl)amino]phenyl]methyl 2-methylpropanoate
CID 171546002
2-fluoroethyl N-[4-(2-fluoroethoxycarbonylamino)phenyl]carbamate
CID 121003503
2-trimethylsilylethyl N-[4-[[4-(propan-2-yloxymethyl)phenyl]methyl]phenyl]carbamate
CID 69145954
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen?
The IUPAC name of [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen (CID 144997523) is [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen.
What is the SMILES notation for [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen?
The canonical SMILES for [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen is CC.CC(C)C(=O)OCc1ccc(NC(=O)OCCN)cc1.[H][H].[H][H].
What is the InChIKey of [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen?
The InChIKey is IIEZWYCZEDWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C2H6.2H2/c1-10(2)13(17)20-9-11-3-5-12(6-4-11)16-14(18)19-8-7-15;1-2;;/h3-6,10H,7-9,15H2,1-2H3,(H,16,18);1-2H3;2*1H.
What are the key properties of [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen?
[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen has a molecular weight of 314.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen is sourced from PubChem (CID 144997523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).