N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C20H29IN4O3 — CID 111685805

IUPACN-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-21-20(23-11-10-22-19(25)18-9-6-12-26-18)24-14-16(3)27-17-8-5-7-15(2)13-17;/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyZGVPCHANZYANET-UHFFFAOYSA-N
MW500.38 g/mol
LogP2.96
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111685805) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111685805
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC NameN-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-21-20(23-11-10-22-19(25)18-9-6-12-26-18)24-14-16(3)27-17-8-5-7-15(2)13-17;/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyZGVPCHANZYANET-UHFFFAOYSA-N
XLogP2.96
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111684644
3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111685389
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111938261
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
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111686154
N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111685953
N-[2-[[N'-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109494527
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111685805) is N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(C)c1)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is ZGVPCHANZYANET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-4-21-20(23-11-10-22-19(25)18-9-6-12-26-18)24-14-16(3)27-17-8-5-7-15(2)13-17;/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111685805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).