N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide

C22H32N4O3 — CID 111401135

IUPACN-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C22H32N4O3/c1-17(2)16-28-11-6-10-24-22(23-3)26-14-18-7-4-8-19(13-18)21(27)25-15-20-9-5-12-29-20/h4-5,7-9,12-13,17H,6,10-11,14-16H2,1-3H3,(H,25,27)(H2,23,24,26)
InChIKeyOZIDKPLSVYIOGM-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.94
Rot. Bonds11

About N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide

N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111401135) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111401135
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C22H32N4O3/c1-17(2)16-28-11-6-10-24-22(23-3)26-14-18-7-4-8-19(13-18)21(27)25-15-20-9-5-12-29-20/h4-5,7-9,12-13,17H,6,10-11,14-16H2,1-3H3,(H,25,27)(H2,23,24,26)
InChIKeyOZIDKPLSVYIOGM-UHFFFAOYSA-N
XLogP2.94
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.94
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

3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111399433
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401817
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401816
N-(furan-2-ylmethyl)-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111236435
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111940398
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111872893
N-(furan-2-ylmethyl)-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111589688
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111258986

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide (CID 111401135) is N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCOCC(C)C)NCc1cccc(C(=O)NCc2ccco2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is OZIDKPLSVYIOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-17(2)16-28-11-6-10-24-22(23-3)26-14-18-7-4-8-19(13-18)21(27)25-15-20-9-5-12-29-20/h4-5,7-9,12-13,17H,6,10-11,14-16H2,1-3H3,(H,25,27)(H2,23,24,26).
What are the key properties of N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 400.52 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111401135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).