2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen

C17H36N4O4 — CID 156808117

IUPAC2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
SMILESCC.CC.Cc1ccc(NC(=O)OCCN)cc1NC(=O)OCCN.[H][H].[H][H]
InChIInChI=1S/C13H20N4O4.2C2H6.2H2/c1-9-2-3-10(16-12(18)20-6-4-14)8-11(9)17-13(19)21-7-5-15;2*1-2;;/h2-3,8H,4-7,14-15H2,1H3,(H,16,18)(H,17,19);2*1-2H3;2*1H
InChIKeyHVNGTHPCNUNSJS-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.55
Rot. Bonds6

About 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen

2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen (PubChem CID 156808117) has the molecular formula C17H36N4O4 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
PubChem CID156808117
Molecular FormulaC17H36N4O4
Molecular Weight360.50 g/mol
Exact Mass360.27
IUPAC Name2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
SMILESCC.CC.Cc1ccc(NC(=O)OCCN)cc1NC(=O)OCCN.[H][H].[H][H]
InChIInChI=1S/C13H20N4O4.2C2H6.2H2/c1-9-2-3-10(16-12(18)20-6-4-14)8-11(9)17-13(19)21-7-5-15;2*1-2;;/h2-3,8H,4-7,14-15H2,1H3,(H,16,18)(H,17,19);2*1-2H3;2*1H
InChIKeyHVNGTHPCNUNSJS-UHFFFAOYSA-N
XLogP3.55
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
CID 139809079
[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
CID 154181812
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CID 59049064
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
2-hydroxyethyl N-(5-bromo-2-methylphenyl)carbamate
CID 79348702
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
[4-(2-aminoethoxycarbonylamino)phenyl]methyl 2-methylpropanoate;ethane;molecular hydrogen
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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen?
The IUPAC name of 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen (CID 156808117) is 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen.
What is the SMILES notation for 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen?
The canonical SMILES for 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen is CC.CC.Cc1ccc(NC(=O)OCCN)cc1NC(=O)OCCN.[H][H].[H][H].
What is the InChIKey of 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen?
The InChIKey is HVNGTHPCNUNSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4.2C2H6.2H2/c1-9-2-3-10(16-12(18)20-6-4-14)8-11(9)17-13(19)21-7-5-15;2*1-2;;/h2-3,8H,4-7,14-15H2,1H3,(H,16,18)(H,17,19);2*1-2H3;2*1H.
What are the key properties of 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen?
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen has a molecular weight of 360.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 156808117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).