[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

C18H25N5O3 — CID 118777830

IUPAC[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(OCCCN)c(C(=O)N2CCC(n3cnnc3)CC2)c1
InChIInChI=1S/C18H25N5O3/c1-25-15-3-4-17(26-10-2-7-19)16(11-15)18(24)22-8-5-14(6-9-22)23-12-20-21-13-23/h3-4,11-14H,2,5-10,19H2,1H3
InChIKeyDLFORBGDGRJZFV-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.49
Rot. Bonds7

About [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 118777830) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID118777830
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(OCCCN)c(C(=O)N2CCC(n3cnnc3)CC2)c1
InChIInChI=1S/C18H25N5O3/c1-25-15-3-4-17(26-10-2-7-19)16(11-15)18(24)22-8-5-14(6-9-22)23-12-20-21-13-23/h3-4,11-14H,2,5-10,19H2,1H3
InChIKeyDLFORBGDGRJZFV-UHFFFAOYSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.49
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

(4-methoxynaphthalen-1-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119064875
[2-(3-aminopropoxy)-5-methoxyphenyl]-[3-(2-fluorophenoxy)azetidin-1-yl]methanone
CID 118792922
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 126448401
2-[2-(3-aminopropoxy)-5-methoxybenzoyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 118770151
[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491
2-(3-aminopropoxy)-5-methoxy-N,N-dimethylbenzamide
CID 118770535
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
2-(3-aminopropoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]-5-methoxybenzamide
CID 118783095
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120727504
(2-amino-5-methoxyphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61218408
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 118780575
[2-(3-aminopropoxy)-5-fluorophenyl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 118775958

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (CID 118777830) is [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is COc1ccc(OCCCN)c(C(=O)N2CCC(n3cnnc3)CC2)c1.
What is the InChIKey of [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is DLFORBGDGRJZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-25-15-3-4-17(26-10-2-7-19)16(11-15)18(24)22-8-5-14(6-9-22)23-12-20-21-13-23/h3-4,11-14H,2,5-10,19H2,1H3.
What are the key properties of [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 359.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118777830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).