2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide

C27H31N7O2 — CID 3587281

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H31N7O2/c1-19(2)26(27(36)29-21-11-13-22(14-12-21)32(3)4)33(17-20-8-7-15-28-16-20)25(35)18-34-24-10-6-5-9-23(24)30-31-34/h5-16,19,26H,17-18H2,1-4H3,(H,29,36)
InChIKeyLPHWKWJFURCOMW-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.58
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide (PubChem CID 3587281) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
PubChem CID3587281
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H31N7O2/c1-19(2)26(27(36)29-21-11-13-22(14-12-21)32(3)4)33(17-20-8-7-15-28-16-20)25(35)18-34-24-10-6-5-9-23(24)30-31-34/h5-16,19,26H,17-18H2,1-4H3,(H,29,36)
InChIKeyLPHWKWJFURCOMW-UHFFFAOYSA-N
XLogP3.58
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 4110406
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 44537519
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
CID 43820352
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4534815
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-methylpropanamide
CID 2723018
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide
CID 2722180
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 4181714
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4174248
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
CID 43820293
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
CID 43820279
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4116358
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 43820313

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide (CID 3587281) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide?
The InChIKey is LPHWKWJFURCOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-19(2)26(27(36)29-21-11-13-22(14-12-21)32(3)4)33(17-20-8-7-15-28-16-20)25(35)18-34-24-10-6-5-9-23(24)30-31-34/h5-16,19,26H,17-18H2,1-4H3,(H,29,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide has a molecular weight of 485.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 3587281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).