1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea

C18H27N3O3 — CID 52810254

IUPAC1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccccc1CNC(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C18H27N3O3/c1-24-16-9-5-4-8-15(16)14-20-18(23)19-11-10-17(22)21-12-6-2-3-7-13-21/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H2,19,20,23)
InChIKeyUWUJVLDVWQMIBW-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.29
Rot. Bonds6

About 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea

1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea (PubChem CID 52810254) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
PubChem CID52810254
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccccc1CNC(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C18H27N3O3/c1-24-16-9-5-4-8-15(16)14-20-18(23)19-11-10-17(22)21-12-6-2-3-7-13-21/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H2,19,20,23)
InChIKeyUWUJVLDVWQMIBW-UHFFFAOYSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 38150329
N-[(2-methoxyphenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
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1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
1-[(2-methoxyphenyl)methyl]-3-propylurea
CID 94828368
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea
CID 51129446
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-morpholin-4-yl-3-oxopropyl)urea
CID 51122736
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377
1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000634
1-[2-(2-chlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 108897450
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea (CID 52810254) is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea is COc1ccccc1CNC(=O)NCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea?
The InChIKey is UWUJVLDVWQMIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-16-9-5-4-8-15(16)14-20-18(23)19-11-10-17(22)21-12-6-2-3-7-13-21/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H2,19,20,23).
What are the key properties of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea?
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea has a molecular weight of 333.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea is sourced from PubChem (CID 52810254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).