1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

C23H29N5O — CID 131941591

IUPAC1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(Cc2ccccc2OCCn2ccnc2)CC1
InChIInChI=1S/C23H29N5O/c1-20-17-24-8-7-22(20)28-11-4-10-26(13-14-28)18-21-5-2-3-6-23(21)29-16-15-27-12-9-25-19-27/h2-3,5-9,12,17,19H,4,10-11,13-16,18H2,1H3
InChIKeyQSLWPLFIOOBCCB-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.38
Rot. Bonds7

About 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 131941591) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID131941591
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(Cc2ccccc2OCCn2ccnc2)CC1
InChIInChI=1S/C23H29N5O/c1-20-17-24-8-7-22(20)28-11-4-10-26(13-14-28)18-21-5-2-3-6-23(21)29-16-15-27-12-9-25-19-27/h2-3,5-9,12,17,19H,4,10-11,13-16,18H2,1H3
InChIKeyQSLWPLFIOOBCCB-UHFFFAOYSA-N
XLogP3.38
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
CID 77080171
1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane
CID 134699200
N-[(2-methoxyphenyl)methyl]-2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]acetamide
CID 134700861
1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
CID 70724320
2-[(2S)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-2-yl]pyridine
CID 95726729
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668
1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
CID 91792612
3-(hydroxymethyl)-1-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]piperidin-3-ol
CID 70739274
1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane
CID 135095673
1-[2-(2-benzyl-4-methylphenoxy)ethyl]imidazole;hydrochloride
CID 2993981
2-(2-imidazol-1-ylethoxy)benzaldehyde;hydrochloride
CID 75531590
1-[(2-phenylmethoxyphenyl)methyl]imidazole
CID 12903383

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane (CID 131941591) is 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane is Cc1cnccc1N1CCCN(Cc2ccccc2OCCn2ccnc2)CC1.
What is the InChIKey of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is QSLWPLFIOOBCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-20-17-24-8-7-22(20)28-11-4-10-26(13-14-28)18-21-5-2-3-6-23(21)29-16-15-27-12-9-25-19-27/h2-3,5-9,12,17,19H,4,10-11,13-16,18H2,1H3.
What are the key properties of 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 391.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 131941591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).