4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one

C18H24N2O2 — CID 56853387

IUPAC4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CC(=O)N1CCC(=O)N(CC2CC2)CC1
InChIInChI=1S/C18H24N2O2/c1-14-4-2-3-5-16(14)12-18(22)19-9-8-17(21)20(11-10-19)13-15-6-7-15/h2-5,15H,6-13H2,1H3
InChIKeyDOCNEBIJLKEBQE-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.01
Rot. Bonds4

About 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 56853387) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
PubChem CID56853387
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CC(=O)N1CCC(=O)N(CC2CC2)CC1
InChIInChI=1S/C18H24N2O2/c1-14-4-2-3-5-16(14)12-18(22)19-9-8-17(21)20(11-10-19)13-15-6-7-15/h2-5,15H,6-13H2,1H3
InChIKeyDOCNEBIJLKEBQE-UHFFFAOYSA-N
XLogP2.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethyl)-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 29184258
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
4-(cyclopropylmethyl)-1-[2-(2,4,6-trifluorophenyl)acetyl]-1,4-diazepan-5-one
CID 42540206
4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26324569
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
CID 42348606
3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one (CID 56853387) is 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one is Cc1ccccc1CC(=O)N1CCC(=O)N(CC2CC2)CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is DOCNEBIJLKEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-14-4-2-3-5-16(14)12-18(22)19-9-8-17(21)20(11-10-19)13-15-6-7-15/h2-5,15H,6-13H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 300.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56853387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).