3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide

C21H31N3O3 — CID 121495362

IUPAC3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide
SMILESCc1cccc(OC2CN(C(=O)NCC3CCN(C(=O)C(C)C)CC3)C2)c1
InChIInChI=1S/C21H31N3O3/c1-15(2)20(25)23-9-7-17(8-10-23)12-22-21(26)24-13-19(14-24)27-18-6-4-5-16(3)11-18/h4-6,11,15,17,19H,7-10,12-14H2,1-3H3,(H,22,26)
InChIKeyBYYJNOPVSYQCEA-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.66
Rot. Bonds5

About 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide

3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide (PubChem CID 121495362) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide
PubChem CID121495362
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide
SMILESCc1cccc(OC2CN(C(=O)NCC3CCN(C(=O)C(C)C)CC3)C2)c1
InChIInChI=1S/C21H31N3O3/c1-15(2)20(25)23-9-7-17(8-10-23)12-22-21(26)24-13-19(14-24)27-18-6-4-5-16(3)11-18/h4-6,11,15,17,19H,7-10,12-14H2,1-3H3,(H,22,26)
InChIKeyBYYJNOPVSYQCEA-UHFFFAOYSA-N
XLogP2.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
CID 122556550
3-(3-methylphenoxy)-N-[(3S)-1-methylpiperidin-3-yl]azetidine-1-carboxamide
CID 125446145
N-[2-(dimethylamino)pentyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
CID 122571233
N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 159475474
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184
N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 158715651
methyl N-[2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70757574
2-(3-chlorophenoxy)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
CID 131900131
4-[(3-methylphenoxy)methyl]-N-propylpiperidine-1-carboxamide
CID 110638938
2-methoxy-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
CID 70746806
4-benzyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboxamide
CID 112969940
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 43904563

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide?
The IUPAC name of 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide (CID 121495362) is 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide is Cc1cccc(OC2CN(C(=O)NCC3CCN(C(=O)C(C)C)CC3)C2)c1.
What is the InChIKey of 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide?
The InChIKey is BYYJNOPVSYQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15(2)20(25)23-9-7-17(8-10-23)12-22-21(26)24-13-19(14-24)27-18-6-4-5-16(3)11-18/h4-6,11,15,17,19H,7-10,12-14H2,1-3H3,(H,22,26).
What are the key properties of 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide?
3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 121495362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).