(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone

C20H24N2O — CID 23738787

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O/c1-17-8-10-19(11-9-17)20(23)22-13-5-12-21(14-15-22)16-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyNBLCOXQDGYQNTC-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.34
Rot. Bonds3

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

(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone (PubChem CID 23738787) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
PubChem CID23738787
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O/c1-17-8-10-19(11-9-17)20(23)22-13-5-12-21(14-15-22)16-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyNBLCOXQDGYQNTC-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 43042174
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone (CID 23738787) is (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone?
The InChIKey is NBLCOXQDGYQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-17-8-10-19(11-9-17)20(23)22-13-5-12-21(14-15-22)16-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone has a molecular weight of 308.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 23738787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).