tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

C26H36N4O4 — CID 58867696

IUPACtert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)nc2)cc1
InChIInChI=1S/C26H36N4O4/c1-6-7-16-33-22-11-8-19(9-12-22)24(31)28-20-10-13-23(27-17-20)30-15-14-21(18-30)29(5)25(32)34-26(2,3)4/h8-13,17,21H,6-7,14-16,18H2,1-5H3,(H,28,31)
InChIKeyCXELNIPIOFEJEY-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58867696) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58867696
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nametert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)nc2)cc1
InChIInChI=1S/C26H36N4O4/c1-6-7-16-33-22-11-8-19(9-12-22)24(31)28-20-10-13-23(27-17-20)30-15-14-21(18-30)29(5)25(32)34-26(2,3)4/h8-13,17,21H,6-7,14-16,18H2,1-5H3,(H,28,31)
InChIKeyCXELNIPIOFEJEY-UHFFFAOYSA-N
XLogP4.96
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58867696) is tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)nc2)cc1.
What is the InChIKey of tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is CXELNIPIOFEJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-6-7-16-33-22-11-8-19(9-12-22)24(31)28-20-10-13-23(27-17-20)30-15-14-21(18-30)29(5)25(32)34-26(2,3)4/h8-13,17,21H,6-7,14-16,18H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 468.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58867696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).