(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone

C20H24N2O3 — CID 30469431

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C20H24N2O3/c1-25-17-8-9-18(19(23)14-17)20(24)22-11-5-10-21(12-13-22)15-16-6-3-2-4-7-16/h2-4,6-9,14,23H,5,10-13,15H2,1H3
InChIKeyPJBUARBXFZVMMC-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.75
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone (PubChem CID 30469431) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
PubChem CID30469431
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C20H24N2O3/c1-25-17-8-9-18(19(23)14-17)20(24)22-11-5-10-21(12-13-22)15-16-6-3-2-4-7-16/h2-4,6-9,14,23H,5,10-13,15H2,1H3
InChIKeyPJBUARBXFZVMMC-UHFFFAOYSA-N
XLogP2.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 63308508
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800
(4-benzylpiperazin-1-yl)-(5-methoxy-1-methylindol-3-yl)methanone
CID 71701392
(2-hydroxy-4-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801480
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23994165
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028789
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone (CID 30469431) is (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c(O)c1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is PJBUARBXFZVMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-17-8-9-18(19(23)14-17)20(24)22-11-5-10-21(12-13-22)15-16-6-3-2-4-7-16/h2-4,6-9,14,23H,5,10-13,15H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 340.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 30469431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).