N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide

C12H20N4O2 — CID 111123829

IUPACN-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccco1)NC(C)C
InChIInChI=1S/C12H20N4O2/c1-9(2)16-12(13-3)15-8-11(17)14-7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H2,13,15,16)
InChIKeyDHDLAJYCXLKUTF-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.47
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide

N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide (PubChem CID 111123829) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
PubChem CID111123829
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccco1)NC(C)C
InChIInChI=1S/C12H20N4O2/c1-9(2)16-12(13-3)15-8-11(17)14-7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H2,13,15,16)
InChIKeyDHDLAJYCXLKUTF-UHFFFAOYSA-N
XLogP0.47
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.47
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

N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298670
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide
CID 110982703
2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111937066
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111317966
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 110933659
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111411071
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326339
1-(furan-2-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235087

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide (CID 111123829) is N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide is C/N=C(/NCC(=O)NCc1ccco1)NC(C)C.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide?
The InChIKey is DHDLAJYCXLKUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(2)16-12(13-3)15-8-11(17)14-7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H2,13,15,16).
What are the key properties of N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide?
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide has a molecular weight of 252.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide is sourced from PubChem (CID 111123829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).