tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate

C18H31N5O3 — CID 111887417

IUPACtert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O3/c1-6-19-16(22-13-14-9-7-10-15(23-14)25-5)20-11-8-12-21-17(24)26-18(2,3)4/h7,9-10H,6,8,11-13H2,1-5H3,(H,21,24)(H2,19,20,22)
InChIKeyAKERTCSYRWCBDP-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.06
Rot. Bonds8

About tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111887417) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111887417
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O3/c1-6-19-16(22-13-14-9-7-10-15(23-14)25-5)20-11-8-12-21-17(24)26-18(2,3)4/h7,9-10H,6,8,11-13H2,1-5H3,(H,21,24)(H2,19,20,22)
InChIKeyAKERTCSYRWCBDP-UHFFFAOYSA-N
XLogP2.06
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.06
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'}

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Related Compounds

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628288
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943648
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111223374
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906378
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111710756
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110980703
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111362133
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277097
1-butan-2-yl-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 110943978
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886649
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111885899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111887417) is tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1cccc(OC)n1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is AKERTCSYRWCBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-6-19-16(22-13-14-9-7-10-15(23-14)25-5)20-11-8-12-21-17(24)26-18(2,3)4/h7,9-10H,6,8,11-13H2,1-5H3,(H,21,24)(H2,19,20,22).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 365.48 g/mol, XLogP of 2.06, 8 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-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).