2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide

C29H34N6O2 — CID 43820297

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H34N6O2/c1-6-29(3,28(37)30-23-15-17-24(18-16-23)33(4)5)34(19-22-12-8-7-11-21(22)2)27(36)20-35-26-14-10-9-13-25(26)31-32-35/h7-18H,6,19-20H2,1-5H3,(H,30,37)
InChIKeyBTABFVYJXRBJNS-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.64
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide (PubChem CID 43820297) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
PubChem CID43820297
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H34N6O2/c1-6-29(3,28(37)30-23-15-17-24(18-16-23)33(4)5)34(19-22-12-8-7-11-21(22)2)27(36)20-35-26-14-10-9-13-25(26)31-32-35/h7-18H,6,19-20H2,1-5H3,(H,30,37)
InChIKeyBTABFVYJXRBJNS-UHFFFAOYSA-N
XLogP4.64
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820309
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820378
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-methylbutanamide
CID 3694377
2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820362
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 5005853
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-methylpropanamide
CID 2723018
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820447
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820390
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
CID 5182688
1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
CID 43820310
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 43820313
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide
CID 2722180

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide (CID 43820297) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide?
The InChIKey is BTABFVYJXRBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-6-29(3,28(37)30-23-15-17-24(18-16-23)33(4)5)34(19-22-12-8-7-11-21(22)2)27(36)20-35-26-14-10-9-13-25(26)31-32-35/h7-18H,6,19-20H2,1-5H3,(H,30,37).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide has a molecular weight of 498.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide is sourced from PubChem (CID 43820297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).