ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate

C21H34N2O3 — CID 3779877

IUPACethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate
SMILESCCCCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)OCC
InChIInChI=1S/C21H34N2O3/c1-7-9-13-18(20(24)26-8-2)22-21(25)23-19-16(14(3)4)11-10-12-17(19)15(5)6/h10-12,14-15,18H,7-9,13H2,1-6H3,(H2,22,23,25)
InChIKeyHQHJVMWATJCVAV-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.18
Rot. Bonds9

About ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate

ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate (PubChem CID 3779877) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate
PubChem CID3779877
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nameethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate
SMILESCCCCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)OCC
InChIInChI=1S/C21H34N2O3/c1-7-9-13-18(20(24)26-8-2)22-21(25)23-19-16(14(3)4)11-10-12-17(19)15(5)6/h10-12,14-15,18H,7-9,13H2,1-6H3,(H2,22,23,25)
InChIKeyHQHJVMWATJCVAV-UHFFFAOYSA-N
XLogP5.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate
CID 42698498
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
(2S)-2-amino-N-(2-methyl-6-propan-2-ylphenyl)hexanamide
CID 103830899
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890372
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825731
1-butan-2-yl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 45366518
1-(2-methyl-6-propan-2-ylphenyl)-3-pentan-3-ylurea
CID 47195278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate?
The IUPAC name of ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate (CID 3779877) is ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate.
What is the SMILES notation for ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate?
The canonical SMILES for ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate is CCCCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate?
The InChIKey is HQHJVMWATJCVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-7-9-13-18(20(24)26-8-2)22-21(25)23-19-16(14(3)4)11-10-12-17(19)15(5)6/h10-12,14-15,18H,7-9,13H2,1-6H3,(H2,22,23,25).
What are the key properties of ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate?
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate has a molecular weight of 362.51 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate is sourced from PubChem (CID 3779877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).