tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate

C23H33N5O3 — CID 111886873

IUPACtert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)27-13-8-12-26-21(24-4)28-16-19-11-14-25-20(15-19)30-17-18-9-6-5-7-10-18/h5-7,9-11,14-15H,8,12-13,16-17H2,1-4H3,(H,27,29)(H2,24,26,28)
InChIKeyPCRSMEINIAVZAX-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.24
Rot. Bonds9

About tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886873) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886873
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccnc(OCc2ccccc2)c1
InChIInChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)27-13-8-12-26-21(24-4)28-16-19-11-14-25-20(15-19)30-17-18-9-6-5-7-10-18/h5-7,9-11,14-15H,8,12-13,16-17H2,1-4H3,(H,27,29)(H2,24,26,28)
InChIKeyPCRSMEINIAVZAX-UHFFFAOYSA-N
XLogP3.24
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate with MolForge

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Related Compounds

1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
tert-butyl N-[3-[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886642
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111410493
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886873) is tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccnc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is PCRSMEINIAVZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)27-13-8-12-26-21(24-4)28-16-19-11-14-25-20(15-19)30-17-18-9-6-5-7-10-18/h5-7,9-11,14-15H,8,12-13,16-17H2,1-4H3,(H,27,29)(H2,24,26,28).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).