cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone

C21H30N2O4 — CID 136534070

IUPACcyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)ccc1OCC(C)C
InChIInChI=1S/C21H30N2O4/c1-15(2)14-27-18-8-7-17(13-19(18)26-3)21(25)23-10-4-9-22(11-12-23)20(24)16-5-6-16/h7-8,13,15-16H,4-6,9-12,14H2,1-3H3
InChIKeyVVZQRWCJIURLRG-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.81
Rot. Bonds6

About cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 136534070) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID136534070
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namecyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)ccc1OCC(C)C
InChIInChI=1S/C21H30N2O4/c1-15(2)14-27-18-8-7-17(13-19(18)26-3)21(25)23-10-4-9-22(11-12-23)20(24)16-5-6-16/h7-8,13,15-16H,4-6,9-12,14H2,1-3H3
InChIKeyVVZQRWCJIURLRG-UHFFFAOYSA-N
XLogP2.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806481
azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
CID 55407568
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137338460

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone (CID 136534070) is cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone is COc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)ccc1OCC(C)C.
What is the InChIKey of cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VVZQRWCJIURLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)14-27-18-8-7-17(13-19(18)26-3)21(25)23-10-4-9-22(11-12-23)20(24)16-5-6-16/h7-8,13,15-16H,4-6,9-12,14H2,1-3H3.
What are the key properties of cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 374.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136534070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).