1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C18H27N3O2 — CID 120609476

IUPAC1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C18H27N3O2/c1-14(2)18(23)21-11-5-10-20(12-13-21)17(22)9-8-15-6-3-4-7-16(15)19/h3-4,6-7,14H,5,8-13,19H2,1-2H3
InChIKeyBGQRHDZXQODKFE-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 120609476) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID120609476
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C18H27N3O2/c1-14(2)18(23)21-11-5-10-20(12-13-21)17(22)9-8-15-6-3-4-7-16(15)19/h3-4,6-7,14H,5,8-13,19H2,1-2H3
InChIKeyBGQRHDZXQODKFE-UHFFFAOYSA-N
XLogP1.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.92
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

3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
2-[4-[3-(2-aminophenyl)propanoyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 120612201
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(2-aminophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 120612041
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 120609476) is 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is BGQRHDZXQODKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(2)18(23)21-11-5-10-20(12-13-21)17(22)9-8-15-6-3-4-7-16(15)19/h3-4,6-7,14H,5,8-13,19H2,1-2H3.
What are the key properties of 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 120609476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).