cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone

C21H30N2O3 — CID 70726280

IUPACcyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C21H30N2O3/c1-21(2,26)10-9-16-5-3-6-18(15-16)20(25)23-12-4-11-22(13-14-23)19(24)17-7-8-17/h3,5-6,15,17,26H,4,7-14H2,1-2H3
InChIKeyLPXDGNILRYMFEY-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.47
Rot. Bonds5

About cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 70726280) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID70726280
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namecyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C21H30N2O3/c1-21(2,26)10-9-16-5-3-6-18(15-16)20(25)23-12-4-11-22(13-14-23)19(24)17-7-8-17/h3,5-6,15,17,26H,4,7-14H2,1-2H3
InChIKeyLPXDGNILRYMFEY-UHFFFAOYSA-N
XLogP2.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95891625
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 60950033
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 70770536
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95860613
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
CID 95867172
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95874293
[1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70786107
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone (CID 70726280) is cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone is CC(C)(O)CCc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LPXDGNILRYMFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(2,26)10-9-16-5-3-6-18(15-16)20(25)23-12-4-11-22(13-14-23)19(24)17-7-8-17/h3,5-6,15,17,26H,4,7-14H2,1-2H3.
What are the key properties of cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70726280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).