2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

C17H29N5O3 — CID 111008773

IUPAC2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCOC)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C17H29N5O3/c1-18-17(21-13-16(23)19-7-11-24-2)20-12-14(15-6-5-10-25-15)22-8-3-4-9-22/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKeyBKTIOBHPOASHLQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.34
Rot. Bonds9

About 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111008773) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111008773
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCOC)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C17H29N5O3/c1-18-17(21-13-16(23)19-7-11-24-2)20-12-14(15-6-5-10-25-15)22-8-3-4-9-22/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKeyBKTIOBHPOASHLQ-UHFFFAOYSA-N
XLogP0.34
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.34
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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111007664
1-(2-butoxyethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304282
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111304151
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650409
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (CID 111008773) is 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is C/N=C(\NCC(=O)NCCOC)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is BKTIOBHPOASHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-18-17(21-13-16(23)19-7-11-24-2)20-12-14(15-6-5-10-25-15)22-8-3-4-9-22/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,19,23)(H2,18,20,21).
What are the key properties of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 351.45 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111008773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).