N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine

C19H28N4O — CID 56891183

IUPACN,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
SMILESCc1cc(-n2cccn2)ccc1CN1CCOCC(CN(C)C)C1
InChIInChI=1S/C19H28N4O/c1-16-11-19(23-8-4-7-20-23)6-5-18(16)14-22-9-10-24-15-17(13-22)12-21(2)3/h4-8,11,17H,9-10,12-15H2,1-3H3
InChIKeyCMMHYWFRZSJEBS-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.19
Rot. Bonds5

About N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine

N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine (PubChem CID 56891183) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
PubChem CID56891183
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC NameN,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
SMILESCc1cc(-n2cccn2)ccc1CN1CCOCC(CN(C)C)C1
InChIInChI=1S/C19H28N4O/c1-16-11-19(23-8-4-7-20-23)6-5-18(16)14-22-9-10-24-15-17(13-22)12-21(2)3/h4-8,11,17H,9-10,12-15H2,1-3H3
InChIKeyCMMHYWFRZSJEBS-UHFFFAOYSA-N
XLogP2.19
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine (CID 56891183) is N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine is Cc1cc(-n2cccn2)ccc1CN1CCOCC(CN(C)C)C1.
What is the InChIKey of N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine?
The InChIKey is CMMHYWFRZSJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-16-11-19(23-8-4-7-20-23)6-5-18(16)14-22-9-10-24-15-17(13-22)12-21(2)3/h4-8,11,17H,9-10,12-15H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine?
N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine has a molecular weight of 328.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine is sourced from PubChem (CID 56891183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).