(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone

C21H26N2O2 — CID 136553249

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H26N2O2/c1-17-19(10-6-11-20(17)25-2)21(24)23-13-7-12-22(14-15-23)16-18-8-4-3-5-9-18/h3-6,8-11H,7,12-16H2,1-2H3
InChIKeyPNRKJSJAGIOGQM-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.35
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone (PubChem CID 136553249) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
PubChem CID136553249
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H26N2O2/c1-17-19(10-6-11-20(17)25-2)21(24)23-13-7-12-22(14-15-23)16-18-8-4-3-5-9-18/h3-6,8-11H,7,12-16H2,1-2H3
InChIKeyPNRKJSJAGIOGQM-UHFFFAOYSA-N
XLogP3.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 19325526
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone (CID 136553249) is (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone is COc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone?
The InChIKey is PNRKJSJAGIOGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-17-19(10-6-11-20(17)25-2)21(24)23-13-7-12-22(14-15-23)16-18-8-4-3-5-9-18/h3-6,8-11H,7,12-16H2,1-2H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 136553249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).