1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane

C19H26N4O — CID 122139450

IUPAC1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane
SMILESCOc1cc(CN2CCCN(c3ccc(C)nn3)CC2)ccc1C
InChIInChI=1S/C19H26N4O/c1-15-5-7-17(13-18(15)24-3)14-22-9-4-10-23(12-11-22)19-8-6-16(2)20-21-19/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyMFNRGWABBRIQKS-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.81
Rot. Bonds4

About 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane

1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane (PubChem CID 122139450) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane
PubChem CID122139450
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane
SMILESCOc1cc(CN2CCCN(c3ccc(C)nn3)CC2)ccc1C
InChIInChI=1S/C19H26N4O/c1-15-5-7-17(13-18(15)24-3)14-22-9-4-10-23(12-11-22)19-8-6-16(2)20-21-19/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyMFNRGWABBRIQKS-UHFFFAOYSA-N
XLogP2.81
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyridazine
CID 50964261
3-methyl-6-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]pyridazine
CID 122282433
8-[[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134595879
5-[[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 71933012
1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-phenylpropan-2-ol
CID 126790376
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 120836214
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]acetonitrile
CID 55218602
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
1-[(3-methoxy-4-methylphenyl)methyl]-3,5-dimethylpiperazine
CID 120839930

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
The IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane (CID 122139450) is 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane is COc1cc(CN2CCCN(c3ccc(C)nn3)CC2)ccc1C.
What is the InChIKey of 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
The InChIKey is MFNRGWABBRIQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-15-5-7-17(13-18(15)24-3)14-22-9-4-10-23(12-11-22)19-8-6-16(2)20-21-19/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane has a molecular weight of 326.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylphenyl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane is sourced from PubChem (CID 122139450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).