tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate

C22H29N4O4+ — CID 7194763

IUPACtert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)[nH+]c2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-13-11-25(12-14-26)19-10-7-17(15-23-19)24-20(27)16-5-8-18(29-4)9-6-16/h5-10,15H,11-14H2,1-4H3,(H,24,27)/p+1
InChIKeyPFCONRCWXPUVFV-UHFFFAOYSA-O
MW413.50 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate (PubChem CID 7194763) has the molecular formula C22H29N4O4+ and a molecular weight of 413.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate
PubChem CID7194763
Molecular FormulaC22H29N4O4+
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)[nH+]c2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-13-11-25(12-14-26)19-10-7-17(15-23-19)24-20(27)16-5-8-18(29-4)9-6-16/h5-10,15H,11-14H2,1-4H3,(H,24,27)/p+1
InChIKeyPFCONRCWXPUVFV-UHFFFAOYSA-O
XLogP2.82
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate (CID 7194763) is tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate is COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)[nH+]c2)cc1.
What is the InChIKey of tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate?
The InChIKey is PFCONRCWXPUVFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-13-11-25(12-14-26)19-10-7-17(15-23-19)24-20(27)16-5-8-18(29-4)9-6-16/h5-10,15H,11-14H2,1-4H3,(H,24,27)/p+1.
What are the key properties of tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-methoxybenzoyl)amino]pyridin-1-ium-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 7194763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).