N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

C19H26N4O3 — CID 111589410

IUPACN-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C19H26N4O3/c1-14-6-7-15(13-17(14)25-3)8-9-22-19(20-2)23-11-10-21-18(24)16-5-4-12-26-16/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyCVYZKBJKRLSPEA-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.73
Rot. Bonds8

About N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111589410) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111589410
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC NameN-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C19H26N4O3/c1-14-6-7-15(13-17(14)25-3)8-9-22-19(20-2)23-11-10-21-18(24)16-5-4-12-26-16/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyCVYZKBJKRLSPEA-UHFFFAOYSA-N
XLogP1.73
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.73
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'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111589688
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111588798
1-[2-(2-fluorophenyl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589131
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111214314
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111213306
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111607009

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111589410) is N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCNC(=O)c1ccco1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is CVYZKBJKRLSPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14-6-7-15(13-17(14)25-3)8-9-22-19(20-2)23-11-10-21-18(24)16-5-4-12-26-16/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111589410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).