tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate

C22H28ClN3O3 — CID 171085275

IUPACtert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate
SMILESCCN(c1cc(Cl)cc(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)n1)C(C)C
InChIInChI=1S/C22H28ClN3O3/c1-7-26(14(2)3)19-13-16(23)12-18(25-19)20(27)24-17-10-8-15(9-11-17)21(28)29-22(4,5)6/h8-14H,7H2,1-6H3,(H,24,27)
InChIKeyDJQFKAQEBITXJX-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate

tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate (PubChem CID 171085275) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate
PubChem CID171085275
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Nametert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate
SMILESCCN(c1cc(Cl)cc(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)n1)C(C)C
InChIInChI=1S/C22H28ClN3O3/c1-7-26(14(2)3)19-13-16(23)12-18(25-19)20(27)24-17-10-8-15(9-11-17)21(28)29-22(4,5)6/h8-14H,7H2,1-6H3,(H,24,27)
InChIKeyDJQFKAQEBITXJX-UHFFFAOYSA-N
XLogP5.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[ethyl(propan-2-yl)amino]-4-propan-2-ylpyridine-2-carbonyl]amino]-2-methylbenzoate
CID 171085338
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
ethyl 4-[[6-(propan-2-ylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109093781
tert-butyl 4-(1H-indole-6-carbonylamino)benzoate
CID 68698623
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
N-[4-[ethyl(propan-2-yl)amino]phenyl]-3,5-dimethoxybenzamide
CID 7406846
methyl 4-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoate
CID 110681771
6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112846435
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1,2,5-thiadiazole-3-carboxamide
CID 47260947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate (CID 171085275) is tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate is CCN(c1cc(Cl)cc(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)n1)C(C)C.
What is the InChIKey of tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is DJQFKAQEBITXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-7-26(14(2)3)19-13-16(23)12-18(25-19)20(27)24-17-10-8-15(9-11-17)21(28)29-22(4,5)6/h8-14H,7H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate?
tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 417.94 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-6-[ethyl(propan-2-yl)amino]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 171085275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).