N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

C18H25FN4O2 — CID 111385110

IUPACN-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C18H25FN4O2/c1-11-13-8-12(19)6-7-14(13)25-15(11)9-21-17(20-5)22-10-16(24)23-18(2,3)4/h6-8H,9-10H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyJAMAPRVXEMCLPS-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.46
Rot. Bonds4

About N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111385110) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111385110
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC NameN-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C18H25FN4O2/c1-11-13-8-12(19)6-7-14(13)25-15(11)9-21-17(20-5)22-10-16(24)23-18(2,3)4/h6-8H,9-10H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyJAMAPRVXEMCLPS-UHFFFAOYSA-N
XLogP2.46
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350830
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215422
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
1-[[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571561
1-[(3,4-dimethoxyphenyl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111200331
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111248992
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413760
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586772
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260424
N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111385110) is N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1oc2ccc(F)cc2c1C.
What is the InChIKey of N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is JAMAPRVXEMCLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-11-13-8-12(19)6-7-14(13)25-15(11)9-21-17(20-5)22-10-16(24)23-18(2,3)4/h6-8H,9-10H2,1-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 348.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).