tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate

C17H25ClN4O3 — CID 138585805

IUPACtert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C17H25ClN4O3/c1-17(2,3)25-16(24)22-11-9-21(10-12-22)8-7-20-15(23)13-5-4-6-19-14(13)18/h4-6H,7-12H2,1-3H3,(H,20,23)
InChIKeyMWTUDIORRDTYRK-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 138585805) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID138585805
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Nametert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C17H25ClN4O3/c1-17(2,3)25-16(24)22-11-9-21(10-12-22)8-7-20-15(23)13-5-4-6-19-14(13)18/h4-6H,7-12H2,1-3H3,(H,20,23)
InChIKeyMWTUDIORRDTYRK-UHFFFAOYSA-N
XLogP2.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl 4-[2-[[2-[(9-ethylcarbazol-3-yl)amino]pyridine-3-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 138604587
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
2-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 60668245
tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
CID 55990649
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl 4-[3-[(3-aminopyrazine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736601
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
N-[2-(tert-butylamino)-2-oxoethyl]-2-chloropyridine-3-carboxamide
CID 26456826
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate (CID 138585805) is tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cccnc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is MWTUDIORRDTYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-17(2,3)25-16(24)22-11-9-21(10-12-22)8-7-20-15(23)13-5-4-6-19-14(13)18/h4-6H,7-12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 368.87 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 138585805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).