2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

C27H30N6O2 — CID 3198502

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
SMILESCC(C)CCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H30N6O2/c1-20(2)14-16-29-27(35)26(22-11-8-15-28-17-22)32(18-21-9-4-3-5-10-21)25(34)19-33-24-13-7-6-12-23(24)30-31-33/h3-13,15,17,20,26H,14,16,18-19H2,1-2H3,(H,29,35)
InChIKeyNNDHSRJBSFMQQS-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.76
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (PubChem CID 3198502) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
PubChem CID3198502
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
SMILESCC(C)CCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H30N6O2/c1-20(2)14-16-29-27(35)26(22-11-8-15-28-17-22)32(18-21-9-4-3-5-10-21)25(34)19-33-24-13-7-6-12-23(24)30-31-33/h3-13,15,17,20,26H,14,16,18-19H2,1-2H3,(H,29,35)
InChIKeyNNDHSRJBSFMQQS-UHFFFAOYSA-N
XLogP3.76
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 16478638
ML300-based SC inhibitor 24
CID 156027221
ML300-based SC inhibitor 25
CID 156027222
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
N-(6-phenyl-3-pyridinyl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide
CID 134141860
ML300-based SC inhibitor 22
CID 156027219
ML300-based SC inhibitor 23
CID 156027220
(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 127053364
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155531034
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
N-Isopropyl-2-(2-phenyl-1H-indol-3-yl)-N-pyrazin-2-ylmethyl-acetamide
CID 10156870
N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (CID 3198502) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is CC(C)CCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
The InChIKey is NNDHSRJBSFMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-20(2)14-16-29-27(35)26(22-11-8-15-28-17-22)32(18-21-9-4-3-5-10-21)25(34)19-33-24-13-7-6-12-23(24)30-31-33/h3-13,15,17,20,26H,14,16,18-19H2,1-2H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide has a molecular weight of 470.58 g/mol, XLogP of 3.76, 10 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]-benzylamino]-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3198502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).