N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C23H27N5O3 — CID 56524387

IUPACN-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)n2)cc1
InChIInChI=1S/C23H27N5O3/c1-14(2)20(26-22(29)17-7-5-15(3)6-8-17)23(30)24-13-19-25-21(28-27-19)16-9-11-18(31-4)12-10-16/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,26,29)(H,25,27,28)
InChIKeyJVAQXKWMBHIWPN-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.86
Rot. Bonds8

About N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 56524387) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID56524387
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)n2)cc1
InChIInChI=1S/C23H27N5O3/c1-14(2)20(26-22(29)17-7-5-15(3)6-8-17)23(30)24-13-19-25-21(28-27-19)16-9-11-18(31-4)12-10-16/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,26,29)(H,25,27,28)
InChIKeyJVAQXKWMBHIWPN-UHFFFAOYSA-N
XLogP2.86
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56524284
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56524665
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide
CID 56524321
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 56523907
4-methoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4799536

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 56524387) is N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is COc1ccc(-c2n[nH]c(CNC(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)n2)cc1.
What is the InChIKey of N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is JVAQXKWMBHIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14(2)20(26-22(29)17-7-5-15(3)6-8-17)23(30)24-13-19-25-21(28-27-19)16-9-11-18(31-4)12-10-16/h5-12,14,20H,13H2,1-4H3,(H,24,30)(H,26,29)(H,25,27,28).
What are the key properties of N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 56524387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).