1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one

C17H23N3O3 — CID 154741509

IUPAC1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one
SMILESCOc1ccc2oc(NCCC(=O)N3CCCCCC3)nc2c1
InChIInChI=1S/C17H23N3O3/c1-22-13-6-7-15-14(12-13)19-17(23-15)18-9-8-16(21)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,18,19)
InChIKeyJNUFKWYTOMGKDQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.04
Rot. Bonds5

About 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one

1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one (PubChem CID 154741509) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one
PubChem CID154741509
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one
SMILESCOc1ccc2oc(NCCC(=O)N3CCCCCC3)nc2c1
InChIInChI=1S/C17H23N3O3/c1-22-13-6-7-15-14(12-13)19-17(23-15)18-9-8-16(21)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,18,19)
InChIKeyJNUFKWYTOMGKDQ-UHFFFAOYSA-N
XLogP3.04
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654881
2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]ethanol
CID 146454064
1-(azepan-1-yl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]propan-1-one
CID 109033606
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797
3-(1,3-benzoxazol-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279330
3-[(5-methyl-1,2-oxazol-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013411
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
1-(5-methoxy-1,3-benzoxazol-2-yl)cyclohexan-1-amine
CID 82622741
3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013354
ethyl 3-[[2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
CID 155505002

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one (CID 154741509) is 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one is COc1ccc2oc(NCCC(=O)N3CCCCCC3)nc2c1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one?
The InChIKey is JNUFKWYTOMGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-22-13-6-7-15-14(12-13)19-17(23-15)18-9-8-16(21)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11H2,1H3,(H,18,19).
What are the key properties of 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one?
1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one has a molecular weight of 317.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(5-methoxy-1,3-benzoxazol-2-yl)amino]propan-1-one is sourced from PubChem (CID 154741509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).