(4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate

C22H28N2O7 — CID 162502913

IUPAC(4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate
SMILESCOc1ccc(OC(=O)NCC(C)OCC(C)NC(=O)Oc2ccc(CO)cc2)cc1
InChIInChI=1S/C22H28N2O7/c1-15(24-22(27)31-19-6-4-17(13-25)5-7-19)14-29-16(2)12-23-21(26)30-20-10-8-18(28-3)9-11-20/h4-11,15-16,25H,12-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyGIQKTZNZIDGCBE-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.86
Rot. Bonds10

About (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate

(4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate (PubChem CID 162502913) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate
PubChem CID162502913
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name(4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate
SMILESCOc1ccc(OC(=O)NCC(C)OCC(C)NC(=O)Oc2ccc(CO)cc2)cc1
InChIInChI=1S/C22H28N2O7/c1-15(24-22(27)31-19-6-4-17(13-25)5-7-19)14-29-16(2)12-23-21(26)30-20-10-8-18(28-3)9-11-20/h4-11,15-16,25H,12-14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyGIQKTZNZIDGCBE-UHFFFAOYSA-N
XLogP2.86
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate?
The IUPAC name of (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate (CID 162502913) is (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate?
The canonical SMILES for (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate is COc1ccc(OC(=O)NCC(C)OCC(C)NC(=O)Oc2ccc(CO)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate?
The InChIKey is GIQKTZNZIDGCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-15(24-22(27)31-19-6-4-17(13-25)5-7-19)14-29-16(2)12-23-21(26)30-20-10-8-18(28-3)9-11-20/h4-11,15-16,25H,12-14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate?
(4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate has a molecular weight of 432.47 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) N-[2-[2-[[4-(hydroxymethyl)phenoxy]carbonylamino]propoxy]propyl]carbamate is sourced from PubChem (CID 162502913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).