3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride

C16H21ClN2O3 — CID 47045790

IUPAC3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
SMILESCOc1cccc2cc(CNC3CCCCNC3=O)oc12.Cl
InChIInChI=1S/C16H20N2O3.ClH/c1-20-14-7-4-5-11-9-12(21-15(11)14)10-18-13-6-2-3-8-17-16(13)19;/h4-5,7,9,13,18H,2-3,6,8,10H2,1H3,(H,17,19);1H
InChIKeyZJLPQCSCXKMQCT-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.62
Rot. Bonds4

About 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride

3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride (PubChem CID 47045790) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
PubChem CID47045790
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
SMILESCOc1cccc2cc(CNC3CCCCNC3=O)oc12.Cl
InChIInChI=1S/C16H20N2O3.ClH/c1-20-14-7-4-5-11-9-12(21-15(11)14)10-18-13-6-2-3-8-17-16(13)19;/h4-5,7,9,13,18H,2-3,6,8,10H2,1H3,(H,17,19);1H
InChIKeyZJLPQCSCXKMQCT-UHFFFAOYSA-N
XLogP2.62
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one
CID 43782021
1-cyclopentyl-N-[(7-methoxy-1-benzofuran-2-yl)methyl]methanamine
CID 43432532
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
3-[(2-fluoro-3-methoxyphenyl)methylamino]piperidin-2-one
CID 104791742
N-[(7-methoxy-1-benzofuran-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696388
(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one
CID 97045781
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 43222617
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
(4S)-8-chloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 95183007
N-methoxy-1-(7-methoxy-1-benzofuran-2-yl)methanamine
CID 82707164

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride?
The IUPAC name of 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride (CID 47045790) is 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride.
What is the SMILES notation for 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride?
The canonical SMILES for 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride is COc1cccc2cc(CNC3CCCCNC3=O)oc12.Cl.
What is the InChIKey of 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride?
The InChIKey is ZJLPQCSCXKMQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.ClH/c1-20-14-7-4-5-11-9-12(21-15(11)14)10-18-13-6-2-3-8-17-16(13)19;/h4-5,7,9,13,18H,2-3,6,8,10H2,1H3,(H,17,19);1H.
What are the key properties of 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride?
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride has a molecular weight of 324.81 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride is sourced from PubChem (CID 47045790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).