[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone

C20H29N5O3 — CID 122147772

IUPAC[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone
SMILESCOCCOc1ccc(-n2nc(C)c(C(=O)N3CCCC(C)C3CN)n2)cc1
InChIInChI=1S/C20H29N5O3/c1-14-5-4-10-24(18(14)13-21)20(26)19-15(2)22-25(23-19)16-6-8-17(9-7-16)28-12-11-27-3/h6-9,14,18H,4-5,10-13,21H2,1-3H3
InChIKeySBRXDXBLPDQZFT-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.80
Rot. Bonds7

About [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone

[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone (PubChem CID 122147772) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone
PubChem CID122147772
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone
SMILESCOCCOc1ccc(-n2nc(C)c(C(=O)N3CCCC(C)C3CN)n2)cc1
InChIInChI=1S/C20H29N5O3/c1-14-5-4-10-24(18(14)13-21)20(26)19-15(2)22-25(23-19)16-6-8-17(9-7-16)28-12-11-27-3/h6-9,14,18H,4-5,10-13,21H2,1-3H3
InChIKeySBRXDXBLPDQZFT-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120655467
2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide
CID 120573390
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119597279
[5-methyl-2-(4-methylphenyl)triazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 94862004
2-[4-(2-methoxyethoxy)phenyl]-N,5-dimethyl-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119441481
N-(2-amino-2-ethylbutyl)-2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119640067
(5-methyl-2-phenyltriazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95307308
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119445229
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 124596288
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone (CID 122147772) is [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone is COCCOc1ccc(-n2nc(C)c(C(=O)N3CCCC(C)C3CN)n2)cc1.
What is the InChIKey of [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
The InChIKey is SBRXDXBLPDQZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-14-5-4-10-24(18(14)13-21)20(26)19-15(2)22-25(23-19)16-6-8-17(9-7-16)28-12-11-27-3/h6-9,14,18H,4-5,10-13,21H2,1-3H3.
What are the key properties of [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone has a molecular weight of 387.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 122147772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).