[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone

C20H23N3O2 — CID 120622945

IUPAC[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1ccc(N)cc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O2/c1-15-8-9-17(21)14-18(15)20(25)23-11-5-10-22(12-13-23)19(24)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,21H2,1H3
InChIKeyCXYJTJOKUYFCPW-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.57
Rot. Bonds2

About [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 120622945) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID120622945
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1ccc(N)cc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O2/c1-15-8-9-17(21)14-18(15)20(25)23-11-5-10-22(12-13-23)19(24)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,21H2,1H3
InChIKeyCXYJTJOKUYFCPW-UHFFFAOYSA-N
XLogP2.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 120629543
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride
CID 120632356
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 120622945) is [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is Cc1ccc(N)cc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is CXYJTJOKUYFCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-8-9-17(21)14-18(15)20(25)23-11-5-10-22(12-13-23)19(24)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,21H2,1H3.
What are the key properties of [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 337.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 120622945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).