N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

C22H32N4O4 — CID 111246119

IUPACN-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCNC(=O)c1ccco1
InChIInChI=1S/C22H32N4O4/c1-4-23-22(26-14-13-24-21(27)19-8-7-15-30-19)25-12-11-17-9-10-18(28-5-2)20(16-17)29-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyYXJBOSQSHHMVPA-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.60
Rot. Bonds12

About N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111246119) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111246119
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCNC(=O)c1ccco1
InChIInChI=1S/C22H32N4O4/c1-4-23-22(26-14-13-24-21(27)19-8-7-15-30-19)25-12-11-17-9-10-18(28-5-2)20(16-17)29-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyYXJBOSQSHHMVPA-UHFFFAOYSA-N
XLogP2.60
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.60
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

N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111214314
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111245926
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
N-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111943215
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111160628
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111513312
N-[2-[[4-[(3,4-diethoxybenzoyl)amino]benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062797
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111246119) is N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is CCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is YXJBOSQSHHMVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-23-22(26-14-13-24-21(27)19-8-7-15-30-19)25-12-11-17-9-10-18(28-5-2)20(16-17)29-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111246119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).