3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

C16H28N4O3 — CID 111671704

IUPAC3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCC(=O)NC(C)C
InChIInChI=1S/C16H28N4O3/c1-5-17-15(18-9-8-14(21)20-12(2)3)19-11-16(4,22)13-7-6-10-23-13/h6-7,10,12,22H,5,8-9,11H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyKMZIXGASNHBVPM-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.96
Rot. Bonds8

About 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111671704) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111671704
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCC(=O)NC(C)C
InChIInChI=1S/C16H28N4O3/c1-5-17-15(18-9-8-14(21)20-12(2)3)19-11-16(4,22)13-7-6-10-23-13/h6-7,10,12,22H,5,8-9,11H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyKMZIXGASNHBVPM-UHFFFAOYSA-N
XLogP0.96
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111671557
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111672364
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672236

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111671704) is 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CC(C)(O)c1ccco1)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is KMZIXGASNHBVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-17-15(18-9-8-14(21)20-12(2)3)19-11-16(4,22)13-7-6-10-23-13/h6-7,10,12,22H,5,8-9,11H2,1-4H3,(H,20,21)(H2,17,18,19).
What are the key properties of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 324.43 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111671704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).