1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C21H31N3O3 — CID 119754770

IUPAC1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCOC1(C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)CCNCC1
InChIInChI=1S/C21H31N3O3/c1-27-21(10-12-22-13-11-21)20(26)24-15-5-14-23(16-17-24)19(25)9-8-18-6-3-2-4-7-18/h2-4,6-7,22H,5,8-17H2,1H3
InChIKeyJHEFFEPTJWTNPO-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.45
Rot. Bonds5

About 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 119754770) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID119754770
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCOC1(C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)CCNCC1
InChIInChI=1S/C21H31N3O3/c1-27-21(10-12-22-13-11-21)20(26)24-15-5-14-23(16-17-24)19(25)9-8-18-6-3-2-4-7-18/h2-4,6-7,22H,5,8-17H2,1H3
InChIKeyJHEFFEPTJWTNPO-UHFFFAOYSA-N
XLogP1.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxypiperidin-4-yl)-[4-(2-phenylethoxy)piperidin-1-yl]methanone;hydrochloride
CID 119741426
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 120629546
1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
CID 113265250
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
(3-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119710592
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone
CID 119876180
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1,3-dihydroisoindol-2-yl-(4-methoxypiperidin-4-yl)methanone;hydrochloride
CID 119777882
4-methoxy-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-4-carboxamide;dihydrochloride
CID 119870712
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
4-methoxy-N-(2-phenylethyl)piperidine-4-carboxamide;hydrochloride
CID 119670076
(4-hydroxyphenyl)-[4-(4-methoxypiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 119730652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 119754770) is 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is COC1(C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)CCNCC1.
What is the InChIKey of 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is JHEFFEPTJWTNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-21(10-12-22-13-11-21)20(26)24-15-5-14-23(16-17-24)19(25)9-8-18-6-3-2-4-7-18/h2-4,6-7,22H,5,8-17H2,1H3.
What are the key properties of 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 373.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119754770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).