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

C17H23N3O — CID 97281572

IUPACN-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
SMILESCc1[nH]ncc1CN(C)C[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H23N3O/c1-13-16(10-18-19-13)12-20(2)11-14-7-8-21-17-6-4-3-5-15(17)9-14/h3-6,10,14H,7-9,11-12H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyQYPLVBXOVZSWDT-AWEZNQCLSA-N
MW285.39 g/mol
LogP2.79
Rot. Bonds4

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

N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine (PubChem CID 97281572) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
PubChem CID97281572
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
SMILESCc1[nH]ncc1CN(C)C[C@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H23N3O/c1-13-16(10-18-19-13)12-20(2)11-14-7-8-21-17-6-4-3-5-15(17)9-14/h3-6,10,14H,7-9,11-12H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyQYPLVBXOVZSWDT-AWEZNQCLSA-N
XLogP2.79
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97274288
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 61022270
1-[2-[methyl-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]amino]ethyl]piperidin-2-one
CID 97286604
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol
CID 171686889
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 131913448
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
N,N-dimethyl-5-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 97285403
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
CID 72838583

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The IUPAC name of N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine (CID 97281572) is N-methyl-N-[(5-methyl-1H-pyrazol-4-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-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine is Cc1[nH]ncc1CN(C)C[C@H]1CCOc2ccccc2C1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The InChIKey is QYPLVBXOVZSWDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-16(10-18-19-13)12-20(2)11-14-7-8-21-17-6-4-3-5-15(17)9-14/h3-6,10,14H,7-9,11-12H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine has a molecular weight of 285.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine is sourced from PubChem (CID 97281572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).