cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone

C20H28N2O2 — CID 110806443

IUPACcyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C20H28N2O2/c1-15(2)14-16-4-6-17(7-5-16)19(23)21-10-3-11-22(13-12-21)20(24)18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3
InChIKeyHMMDORWRBRZNFG-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.97
Rot. Bonds4

About cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110806443) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID110806443
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namecyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C20H28N2O2/c1-15(2)14-16-4-6-17(7-5-16)19(23)21-10-3-11-22(13-12-21)20(24)18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3
InChIKeyHMMDORWRBRZNFG-UHFFFAOYSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110809297
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 138378659
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
azepan-1-yl-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]methanone
CID 55408103
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone (CID 110806443) is cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone is CC(C)Cc1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HMMDORWRBRZNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15(2)14-16-4-6-17(7-5-16)19(23)21-10-3-11-22(13-12-21)20(24)18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3.
What are the key properties of cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 328.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110806443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).