N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide

C21H25N5O2 — CID 120567033

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide
SMILESNCc1nc(-c2ccc(NC(=O)CCCOCCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C21H25N5O2/c22-15-19-24-21(26-25-19)17-8-10-18(11-9-17)23-20(27)7-4-13-28-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15,22H2,(H,23,27)(H,24,25,26)
InChIKeyDITFUGMGJRMRHR-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.91
Rot. Bonds10

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide (PubChem CID 120567033) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide
PubChem CID120567033
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide
SMILESNCc1nc(-c2ccc(NC(=O)CCCOCCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C21H25N5O2/c22-15-19-24-21(26-25-19)17-8-10-18(11-9-17)23-20(27)7-4-13-28-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15,22H2,(H,23,27)(H,24,25,26)
InChIKeyDITFUGMGJRMRHR-UHFFFAOYSA-N
XLogP2.91
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(4-methylphenyl)butanamide;hydrochloride
CID 120567056
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 120566939
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120566938
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 120566722

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide (CID 120567033) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide is NCc1nc(-c2ccc(NC(=O)CCCOCCc3ccccc3)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide?
The InChIKey is DITFUGMGJRMRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-15-19-24-21(26-25-19)17-8-10-18(11-9-17)23-20(27)7-4-13-28-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15,22H2,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide has a molecular weight of 379.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2-phenylethoxy)butanamide is sourced from PubChem (CID 120567033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).