2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate

C21H35N3O4 — CID 6437504

IUPAC2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
SMILESCCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1
InChIInChI=1S/C21H35N3O4/c1-6-8-9-17(7-2)15-28-20(25)22-18-11-10-16(3)19(14-18)23-21(26)27-13-12-24(4)5/h10-11,14,17H,6-9,12-13,15H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyYWXZEPDONGEMEM-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.87
Rot. Bonds11

About 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate

2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate (PubChem CID 6437504) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
PubChem CID6437504
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
SMILESCCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1
InChIInChI=1S/C21H35N3O4/c1-6-8-9-17(7-2)15-28-20(25)22-18-11-10-16(3)19(14-18)23-21(26)27-13-12-24(4)5/h10-11,14,17H,6-9,12-13,15H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyYWXZEPDONGEMEM-UHFFFAOYSA-N
XLogP4.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
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
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-(dimethylamino)ethyl N-(3-methylphenyl)carbamate
CID 44722441
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
ethyl 3-[[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]carbamoylamino]butanoate
CID 58918485
[(Z)-octadec-9-enyl] N-[5-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamate
CID 20836334
2-ethylhexyl 3-(2-methylanilino)propanoate
CID 15918765

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate?
The IUPAC name of 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate (CID 6437504) is 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate.
What is the SMILES notation for 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate?
The canonical SMILES for 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate is CCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1.
What is the InChIKey of 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate?
The InChIKey is YWXZEPDONGEMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-6-8-9-17(7-2)15-28-20(25)22-18-11-10-16(3)19(14-18)23-21(26)27-13-12-24(4)5/h10-11,14,17H,6-9,12-13,15H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate?
2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate has a molecular weight of 393.53 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate is sourced from PubChem (CID 6437504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).