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

C18H25N3O — CID 97274288

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
SMILESCCn1cc(CN(C)C[C@@H]2CCOc3ccccc3C2)cn1
InChIInChI=1S/C18H25N3O/c1-3-21-14-16(11-19-21)13-20(2)12-15-8-9-22-18-7-5-4-6-17(18)10-15/h4-7,11,14-15H,3,8-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyWGOJKEUJXFQTOL-OAHLLOKOSA-N
MW299.42 g/mol
LogP2.98
Rot. Bonds5

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

N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine (PubChem CID 97274288) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
PubChem CID97274288
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
SMILESCCn1cc(CN(C)C[C@@H]2CCOc3ccccc3C2)cn1
InChIInChI=1S/C18H25N3O/c1-3-21-14-16(11-19-21)13-20(2)12-15-8-9-22-18-7-5-4-6-17(18)10-15/h4-7,11,14-15H,3,8-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyWGOJKEUJXFQTOL-OAHLLOKOSA-N
XLogP2.98
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-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
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72872678
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
3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97205261
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
1-(3-bromophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22194310
1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 17277663
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
N-[(1-ethylpyrazol-4-yl)methyl]oxan-4-amine
CID 62125824

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine (CID 97274288) is N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine is CCn1cc(CN(C)C[C@@H]2CCOc3ccccc3C2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
The InChIKey is WGOJKEUJXFQTOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-21-14-16(11-19-21)13-20(2)12-15-8-9-22-18-7-5-4-6-17(18)10-15/h4-7,11,14-15H,3,8-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine?
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine has a molecular weight of 299.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine is sourced from PubChem (CID 97274288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).