3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C16H23N5O3 — CID 125162212

IUPAC3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2ncnn2C)cc1OCCCN
InChIInChI=1S/C16H23N5O3/c1-11(15-18-10-19-21(15)2)20-16(22)12-5-6-13(23-3)14(9-12)24-8-4-7-17/h5-6,9-11H,4,7-8,17H2,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyKQROBVKBWXSESR-LLVKDONJSA-N
MW333.39 g/mol
LogP1.04
Rot. Bonds8

About 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 125162212) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID125162212
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2ncnn2C)cc1OCCCN
InChIInChI=1S/C16H23N5O3/c1-11(15-18-10-19-21(15)2)20-16(22)12-5-6-13(23-3)14(9-12)24-8-4-7-17/h5-6,9-11H,4,7-8,17H2,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyKQROBVKBWXSESR-LLVKDONJSA-N
XLogP1.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 129478499
6-methoxy-N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 124755292
3,4-dimethoxy-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010037
4-(2,6-dimethoxypyrimidin-4-yl)-N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 126444191
3-(3-aminopropoxy)-4-methyl-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 126452473
4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 126427355
N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 129478206
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-methoxypyridazin-3-yl)benzamide
CID 118795480
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 19462670
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 125162212) is 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is COc1ccc(C(=O)N[C@H](C)c2ncnn2C)cc1OCCCN.
What is the InChIKey of 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is KQROBVKBWXSESR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11(15-18-10-19-21(15)2)20-16(22)12-5-6-13(23-3)14(9-12)24-8-4-7-17/h5-6,9-11H,4,7-8,17H2,1-3H3,(H,20,22)/t11-/m1/s1.
What are the key properties of 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 333.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 125162212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).