propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate

C19H29NO4 — CID 142816369

IUPACpropan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate
SMILESCOc1ccccc1OCC1(C)CCCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C19H29NO4/c1-15(2)24-18(21)20-12-7-10-19(3,11-13-20)14-23-17-9-6-5-8-16(17)22-4/h5-6,8-9,15H,7,10-14H2,1-4H3
InChIKeyQASDZVUCTQGGIY-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.11
Rot. Bonds5

About propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate

propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate (PubChem CID 142816369) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate
PubChem CID142816369
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namepropan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate
SMILESCOc1ccccc1OCC1(C)CCCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C19H29NO4/c1-15(2)24-18(21)20-12-7-10-19(3,11-13-20)14-23-17-9-6-5-8-16(17)22-4/h5-6,8-9,15H,7,10-14H2,1-4H3
InChIKeyQASDZVUCTQGGIY-UHFFFAOYSA-N
XLogP4.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate (CID 142816369) is propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate is COc1ccccc1OCC1(C)CCCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate?
The InChIKey is QASDZVUCTQGGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-15(2)24-18(21)20-12-7-10-19(3,11-13-20)14-23-17-9-6-5-8-16(17)22-4/h5-6,8-9,15H,7,10-14H2,1-4H3.
What are the key properties of propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate?
propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-methoxyphenoxy)methyl]-4-methylazepane-1-carboxylate is sourced from PubChem (CID 142816369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).