(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate

C22H28N2O4 — CID 4683579

IUPAC(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
SMILESCc1ccccc1OC(=O)NCCCCCCNC(=O)Oc1ccccc1C
InChIInChI=1S/C22H28N2O4/c1-17-11-5-7-13-19(17)27-21(25)23-15-9-3-4-10-16-24-22(26)28-20-14-8-6-12-18(20)2/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyBAYXEUGGWRMYEF-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.74
Rot. Bonds9

About (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate

(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate (PubChem CID 4683579) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
PubChem CID4683579
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
SMILESCc1ccccc1OC(=O)NCCCCCCNC(=O)Oc1ccccc1C
InChIInChI=1S/C22H28N2O4/c1-17-11-5-7-13-19(17)27-21(25)23-15-9-3-4-10-16-24-22(26)28-20-14-8-6-12-18(20)2/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyBAYXEUGGWRMYEF-UHFFFAOYSA-N
XLogP4.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
(2-phenylphenyl) N-[6-[(2-phenylphenoxy)carbonylamino]hexyl]carbamate
CID 66879164
trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride
CID 21397606
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
(2-ethylphenyl) N-propylcarbamate
CID 127559161
4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid
CID 91257904
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate
CID 177467649
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate?
The IUPAC name of (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate (CID 4683579) is (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate.
What is the SMILES notation for (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate?
The canonical SMILES for (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate is Cc1ccccc1OC(=O)NCCCCCCNC(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate?
The InChIKey is BAYXEUGGWRMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-17-11-5-7-13-19(17)27-21(25)23-15-9-3-4-10-16-24-22(26)28-20-14-8-6-12-18(20)2/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate?
(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate is sourced from PubChem (CID 4683579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).