azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone

C21H30N2O3 — CID 134029877

IUPACazepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-26-16-17-6-8-18(9-7-17)20(24)23-14-10-19(11-15-23)21(25)22-12-4-2-3-5-13-22/h6-9,19H,2-5,10-16H2,1H3
InChIKeyQZAJDAVVHDSVIS-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.09
Rot. Bonds4

About azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone (PubChem CID 134029877) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
PubChem CID134029877
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameazepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-26-16-17-6-8-18(9-7-17)20(24)23-14-10-19(11-15-23)21(25)22-12-4-2-3-5-13-22/h6-9,19H,2-5,10-16H2,1H3
InChIKeyQZAJDAVVHDSVIS-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
[1-[4-(phenoxymethyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134041883
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
CID 55407568
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 100636286
azepan-1-yl-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]methanone
CID 55408103
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546035
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone (CID 134029877) is azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone is COCc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
The InChIKey is QZAJDAVVHDSVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-26-16-17-6-8-18(9-7-17)20(24)23-14-10-19(11-15-23)21(25)22-12-4-2-3-5-13-22/h6-9,19H,2-5,10-16H2,1H3.
What are the key properties of azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 134029877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).