N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

C20H28N4O3 — CID 111640598

IUPACN-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C20H28N4O3/c1-15(16-6-8-17(26-3)9-7-16)10-11-23-20(21-2)24-13-12-22-19(25)18-5-4-14-27-18/h4-9,14-15H,10-13H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyGZYPZBCAHKSSOQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.38
Rot. Bonds9

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

N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111640598) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111640598
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C20H28N4O3/c1-15(16-6-8-17(26-3)9-7-16)10-11-23-20(21-2)24-13-12-22-19(25)18-5-4-14-27-18/h4-9,14-15H,10-13H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyGZYPZBCAHKSSOQ-UHFFFAOYSA-N
XLogP2.38
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.38
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

1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111235125
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641514
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210
2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111356954
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641513
N-[2-(3-phenylbutylamino)ethyl]furan-2-carboxamide
CID 119142073

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111640598) is N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCNC(=O)c1ccco1)NCCC(C)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is GZYPZBCAHKSSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15(16-6-8-17(26-3)9-7-16)10-11-23-20(21-2)24-13-12-22-19(25)18-5-4-14-27-18/h4-9,14-15H,10-13H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111640598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).