2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide

C21H28ClN3O — CID 9129529

IUPAC2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
SMILESCC(C)[C@H](NCC(=O)Nc1cccnc1Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28ClN3O/c1-14(2)19(15-8-10-16(11-9-15)21(3,4)5)24-13-18(26)25-17-7-6-12-23-20(17)22/h6-12,14,19,24H,13H2,1-5H3,(H,25,26)/t19-/m0/s1
InChIKeyYRBUHZGAHHLJJO-IBGZPJMESA-N
MW373.93 g/mol
LogP4.96
Rot. Bonds6

About 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide

2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 9129529) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID9129529
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
SMILESCC(C)[C@H](NCC(=O)Nc1cccnc1Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28ClN3O/c1-14(2)19(15-8-10-16(11-9-15)21(3,4)5)24-13-18(26)25-17-7-6-12-23-20(17)22/h6-12,14,19,24H,13H2,1-5H3,(H,25,26)/t19-/m0/s1
InChIKeyYRBUHZGAHHLJJO-IBGZPJMESA-N
XLogP4.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetamide
CID 8923068
N-(2-chloro-3-pyridinyl)-2-[[(1R)-2-methyl-1-(4-propylphenyl)propyl]amino]acetamide
CID 8970430
N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204
N-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 60853808
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984659
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(2-fluorophenyl)acetamide
CID 16598681
2-[[(1S)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(2-iodophenyl)acetamide
CID 41378344
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
4-[[2-[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]acetyl]amino]-N-methylbenzamide
CID 18089028
N-(2,3-dichlorophenyl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131743
2-anilino-N-(2-chloro-3-pyridinyl)acetamide
CID 60661396
N-(5-acetamido-2-methoxyphenyl)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]acetamide
CID 9129845

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide (CID 9129529) is 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide is CC(C)[C@H](NCC(=O)Nc1cccnc1Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is YRBUHZGAHHLJJO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-14(2)19(15-8-10-16(11-9-15)21(3,4)5)24-13-18(26)25-17-7-6-12-23-20(17)22/h6-12,14,19,24H,13H2,1-5H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 373.93 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 9129529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).