tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate

C23H30N4O4 — CID 70205952

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate
SMILESCc1cccnc1-c1cccc(/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H30N4O4/c1-15-10-9-13-25-18(15)16-11-8-12-17(14-16)26-19(24)27(20(28)30-22(2,3)4)21(29)31-23(5,6)7/h8-14H,1-7H3,(H2,24,26)
InChIKeyIKPHSNUHANQDBU-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.18
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate (PubChem CID 70205952) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate
PubChem CID70205952
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate
SMILESCc1cccnc1-c1cccc(/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H30N4O4/c1-15-10-9-13-25-18(15)16-11-8-12-17(14-16)26-19(24)27(20(28)30-22(2,3)4)21(29)31-23(5,6)7/h8-14H,1-7H3,(H2,24,26)
InChIKeyIKPHSNUHANQDBU-UHFFFAOYSA-N
XLogP5.18
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate (CID 70205952) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate is Cc1cccnc1-c1cccc(/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate?
The InChIKey is IKPHSNUHANQDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15-10-9-13-25-18(15)16-11-8-12-17(14-16)26-19(24)27(20(28)30-22(2,3)4)21(29)31-23(5,6)7/h8-14H,1-7H3,(H2,24,26).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-(3-methyl-2-pyridinyl)phenyl]carbamimidoyl]carbamate is sourced from PubChem (CID 70205952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).