(2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

C20H22N5O3- — CID 6972559

IUPAC(2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESCOc1ccc(C[C@H](C(=O)Nc2cccc(C)c2C)c2nnn[n-]2)c(OC)c1
InChIInChI=1S/C20H23N5O3/c1-12-6-5-7-17(13(12)2)21-20(26)16(19-22-24-25-23-19)10-14-8-9-15(27-3)11-18(14)28-4/h5-9,11,16H,10H2,1-4H3,(H2,21,22,23,24,25,26)/p-1/t16-/m0/s1
InChIKeyNKFJWWMTEHMDEK-INIZCTEOSA-M
MW380.43 g/mol
LogP2.43
Rot. Bonds7

About (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

(2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (PubChem CID 6972559) has the molecular formula C20H22N5O3- and a molecular weight of 380.43 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
PubChem CID6972559
Molecular FormulaC20H22N5O3-
Molecular Weight380.43 g/mol
Exact Mass380.17
IUPAC Name(2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESCOc1ccc(C[C@H](C(=O)Nc2cccc(C)c2C)c2nnn[n-]2)c(OC)c1
InChIInChI=1S/C20H23N5O3/c1-12-6-5-7-17(13(12)2)21-20(26)16(19-22-24-25-23-19)10-14-8-9-15(27-3)11-18(14)28-4/h5-9,11,16H,10H2,1-4H3,(H2,21,22,23,24,25,26)/p-1/t16-/m0/s1
InChIKeyNKFJWWMTEHMDEK-INIZCTEOSA-M
XLogP2.43
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972561
(2R)-N-(2,3-dimethylphenyl)-3-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119962
(2R)-N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972484
(2S)-N-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7316093
(2R)-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972478
3-(2,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 3694507
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2657594
(2S)-3-(2,5-dimethoxyphenyl)-N-(2-methylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 1175113
1-(2,3-dimethylphenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 46860194
3-(2,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 3881623
(2S)-N-(2,3-dimethylphenyl)-2-(3-methoxyphenoxy)butanamide
CID 93488485
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385346

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The IUPAC name of (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (CID 6972559) is (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.
What is the SMILES notation for (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The canonical SMILES for (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is COc1ccc(C[C@H](C(=O)Nc2cccc(C)c2C)c2nnn[n-]2)c(OC)c1.
What is the InChIKey of (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The InChIKey is NKFJWWMTEHMDEK-INIZCTEOSA-M. The full InChI is InChI=1S/C20H23N5O3/c1-12-6-5-7-17(13(12)2)21-20(26)16(19-22-24-25-23-19)10-14-8-9-15(27-3)11-18(14)28-4/h5-9,11,16H,10H2,1-4H3,(H2,21,22,23,24,25,26)/p-1/t16-/m0/s1.
What are the key properties of (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
(2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide has a molecular weight of 380.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is sourced from PubChem (CID 6972559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).