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

C22H29N5O4 — CID 70204691

IUPACtert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/c1cccc(-c2ncccc2N)c1
InChIInChI=1S/C22H29N5O4/c1-21(2,3)30-19(28)27(20(29)31-22(4,5)6)18(24)26-15-10-7-9-14(13-15)17-16(23)11-8-12-25-17/h7-13H,23H2,1-6H3,(H2,24,26)
InChIKeyDISAXCUKHMOLNO-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.45
Rot. Bonds2

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

tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 70204691) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID70204691
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/c1cccc(-c2ncccc2N)c1
InChIInChI=1S/C22H29N5O4/c1-21(2,3)30-19(28)27(20(29)31-22(4,5)6)18(24)26-15-10-7-9-14(13-15)17-16(23)11-8-12-25-17/h7-13H,23H2,1-6H3,(H2,24,26)
InChIKeyDISAXCUKHMOLNO-UHFFFAOYSA-N
XLogP4.45
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 70204691) is tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/c1cccc(-c2ncccc2N)c1.
What is the InChIKey of tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DISAXCUKHMOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-21(2,3)30-19(28)27(20(29)31-22(4,5)6)18(24)26-15-10-7-9-14(13-15)17-16(23)11-8-12-25-17/h7-13H,23H2,1-6H3,(H2,24,26).
What are the key properties of tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 427.51 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-(3-amino-2-pyridinyl)phenyl]carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 70204691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).