N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C23H35N5O2 — CID 110998167

IUPACN-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H35N5O2/c1-5-28(6-2)15-7-9-18(3)26-23(24-4)25-17-19-11-13-20(14-12-19)27-22(29)21-10-8-16-30-21/h8,10-14,16,18H,5-7,9,15,17H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeyXYFKYHLFXLKVIQ-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.71
Rot. Bonds11

About N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 110998167) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID110998167
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H35N5O2/c1-5-28(6-2)15-7-9-18(3)26-23(24-4)25-17-19-11-13-20(14-12-19)27-22(29)21-10-8-16-30-21/h8,10-14,16,18H,5-7,9,15,17H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeyXYFKYHLFXLKVIQ-UHFFFAOYSA-N
XLogP3.71
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110998169
methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 110999317
1-[5-(diethylamino)pentan-2-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110998865
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110999019
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
5-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908063

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 110998167) is N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is XYFKYHLFXLKVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-5-28(6-2)15-7-9-18(3)26-23(24-4)25-17-19-11-13-20(14-12-19)27-22(29)21-10-8-16-30-21/h8,10-14,16,18H,5-7,9,15,17H2,1-4H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 110998167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).