N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C21H23N5O2 — CID 111191502

IUPACN-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H23N5O2/c1-22-21(24-13-11-17-5-2-3-12-23-17)25-15-16-7-9-18(10-8-16)26-20(27)19-6-4-14-28-19/h2-10,12,14H,11,13,15H2,1H3,(H,26,27)(H2,22,24,25)
InChIKeyLRTUPSYRZKMTET-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.83
Rot. Bonds7

About N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111191502) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111191502
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H23N5O2/c1-22-21(24-13-11-17-5-2-3-12-23-17)25-15-16-7-9-18(10-8-16)26-20(27)19-6-4-14-28-19/h2-10,12,14H,11,13,15H2,1H3,(H,26,27)(H2,22,24,25)
InChIKeyLRTUPSYRZKMTET-UHFFFAOYSA-N
XLogP2.83
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.83
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-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111191865
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194469
N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111535136
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191380
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111692939
N-methyl-3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111193650
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111191502) is N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(\NCCc1ccccn1)NCc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is LRTUPSYRZKMTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-22-21(24-13-11-17-5-2-3-12-23-17)25-15-16-7-9-18(10-8-16)26-20(27)19-6-4-14-28-19/h2-10,12,14H,11,13,15H2,1H3,(H,26,27)(H2,22,24,25).
What are the key properties of N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111191502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).