[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid

C18H28N2O6 — CID 122585555

IUPAC[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCCCCCO)cc1NC(=O)O
InChIInChI=1S/C18H28N2O6/c1-18(2,3)26-17(24)20-14-9-8-13(12-15(14)19-16(22)23)25-11-7-5-4-6-10-21/h8-9,12,19,21H,4-7,10-11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyOOZFEKUESGQZHD-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.05
Rot. Bonds9

About [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid

[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid (PubChem CID 122585555) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
PubChem CID122585555
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCCCCCO)cc1NC(=O)O
InChIInChI=1S/C18H28N2O6/c1-18(2,3)26-17(24)20-14-9-8-13(12-15(14)19-16(22)23)25-11-7-5-4-6-10-21/h8-9,12,19,21H,4-7,10-11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyOOZFEKUESGQZHD-UHFFFAOYSA-N
XLogP4.05
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
[2-amino-5-(2-hydroxyethoxy)phenyl]carbamic acid
CID 141144866
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[4-methoxy-2-(4-methylsulfanylbutylamino)phenyl]carbamate
CID 107239738
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587

Frequently Asked Questions

What is the IUPAC name of [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
The IUPAC name of [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid (CID 122585555) is [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid.
What is the SMILES notation for [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
The canonical SMILES for [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid is CC(C)(C)OC(=O)Nc1ccc(OCCCCCCO)cc1NC(=O)O.
What is the InChIKey of [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
The InChIKey is OOZFEKUESGQZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-18(2,3)26-17(24)20-14-9-8-13(12-15(14)19-16(22)23)25-11-7-5-4-6-10-21/h8-9,12,19,21H,4-7,10-11H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid?
[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid has a molecular weight of 368.43 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid is sourced from PubChem (CID 122585555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).