N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine

C16H21N3O2 — CID 97286523

IUPACN-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
SMILESCc1nnc(CN(C)C[C@H]2CCOc3ccccc3C2)o1
InChIInChI=1S/C16H21N3O2/c1-12-17-18-16(21-12)11-19(2)10-13-7-8-20-15-6-4-3-5-14(15)9-13/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyVHYOTCUZSQIYDJ-ZDUSSCGKSA-N
MW287.36 g/mol
LogP2.45
Rot. Bonds4

About N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine

N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine (PubChem CID 97286523) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
PubChem CID97286523
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
SMILESCc1nnc(CN(C)C[C@H]2CCOc3ccccc3C2)o1
InChIInChI=1S/C16H21N3O2/c1-12-17-18-16(21-12)11-19(2)10-13-7-8-20-15-6-4-3-5-14(15)9-13/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyVHYOTCUZSQIYDJ-ZDUSSCGKSA-N
XLogP2.45
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine with MolForge

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Related Compounds

N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97281572
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97274288
(1S)-2-[4-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 95289588
acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol
CID 171686889
1-[2-[methyl-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]amino]ethyl]piperidin-2-one
CID 97286604
4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
CID 72838583
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
CID 72920988
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-morpholin-2-ylmethanamine
CID 78945059
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 78900493
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
CID 97272217

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The IUPAC name of N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine (CID 97286523) is N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine.
What is the SMILES notation for N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The canonical SMILES for N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine is Cc1nnc(CN(C)C[C@H]2CCOc3ccccc3C2)o1.
What is the InChIKey of N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The InChIKey is VHYOTCUZSQIYDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-17-18-16(21-12)11-19(2)10-13-7-8-20-15-6-4-3-5-14(15)9-13/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine has a molecular weight of 287.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine is sourced from PubChem (CID 97286523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).