tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C20H35N5O2 — CID 111151844

IUPACtert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCCCCN/C(=N\C)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N5O2/c1-6-7-12-23-18(21-5)24-13-9-14-25(19(26)27-20(2,3)4)16-17-10-8-11-22-15-17/h8,10-11,15H,6-7,9,12-14,16H2,1-5H3,(H2,21,23,24)
InChIKeyDSIUHQKSFYSVKC-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.17
Rot. Bonds9

About tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 111151844) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID111151844
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Nametert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCCCCN/C(=N\C)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N5O2/c1-6-7-12-23-18(21-5)24-13-9-14-25(19(26)27-20(2,3)4)16-17-10-8-11-22-15-17/h8,10-11,15H,6-7,9,12-14,16H2,1-5H3,(H2,21,23,24)
InChIKeyDSIUHQKSFYSVKC-UHFFFAOYSA-N
XLogP3.17
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252111
tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 110938373
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55886059
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
CID 55993050
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 111151844) is tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is CCCCN/C(=N\C)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is DSIUHQKSFYSVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-6-7-12-23-18(21-5)24-13-9-14-25(19(26)27-20(2,3)4)16-17-10-8-11-22-15-17/h8,10-11,15H,6-7,9,12-14,16H2,1-5H3,(H2,21,23,24).
What are the key properties of tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 111151844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).