4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide

C15H20ClN5O2 — CID 126427355

IUPAC4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESC[C@H](Cn1cncn1)NC(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C15H20ClN5O2/c1-11(8-21-10-18-9-19-21)20-15(22)12-3-4-14(13(16)7-12)23-6-2-5-17/h3-4,7,9-11H,2,5-6,8,17H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyZOYATVWHTJZGQF-LLVKDONJSA-N
MW337.81 g/mol
LogP1.48
Rot. Bonds8

About 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide

4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (PubChem CID 126427355) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
PubChem CID126427355
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Name4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESC[C@H](Cn1cncn1)NC(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C15H20ClN5O2/c1-11(8-21-10-18-9-19-21)20-15(22)12-3-4-14(13(16)7-12)23-6-2-5-17/h3-4,7,9-11H,2,5-6,8,17H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyZOYATVWHTJZGQF-LLVKDONJSA-N
XLogP1.48
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 91781642
1-methyl-6-oxo-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-3-carboxamide
CID 75461996
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 87019914
3-(3-aminopropoxy)-4-methoxy-N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 125162212
N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane
CID 158295050
N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125167955
2-(3,5-dichlorophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 71995156
3-hydroxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-2-carboxamide
CID 154805729
3-amino-4-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 43695461
3-ethoxy-4-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607050
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The IUPAC name of 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (CID 126427355) is 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is C[C@H](Cn1cncn1)NC(=O)c1ccc(OCCCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The InChIKey is ZOYATVWHTJZGQF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c1-11(8-21-10-18-9-19-21)20-15(22)12-3-4-14(13(16)7-12)23-6-2-5-17/h3-4,7,9-11H,2,5-6,8,17H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide has a molecular weight of 337.81 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 126427355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).