3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

C25H29N5O3 — CID 111872893

IUPAC3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C25H29N5O3/c1-26-25(28-15-18-9-11-20(12-10-18)24(32)30(2)3)29-16-19-6-4-7-21(14-19)23(31)27-17-22-8-5-13-33-22/h4-14H,15-17H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyQSUIXSYQOWNHPI-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.78
Rot. Bonds8

About 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 111872893) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID111872893
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C25H29N5O3/c1-26-25(28-15-18-9-11-20(12-10-18)24(32)30(2)3)29-16-19-6-4-7-21(14-19)23(31)27-17-22-8-5-13-33-22/h4-14H,15-17H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyQSUIXSYQOWNHPI-UHFFFAOYSA-N
XLogP2.78
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.78
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-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111940398
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111258986
4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111356496
3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111938296
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110957426
N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111874634
N-(furan-2-ylmethyl)-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111589688
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-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111603568
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111553419

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 111872893) is 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(C(=O)NCc2ccco2)c1.
What is the InChIKey of 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is QSUIXSYQOWNHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-26-25(28-15-18-9-11-20(12-10-18)24(32)30(2)3)29-16-19-6-4-7-21(14-19)23(31)27-17-22-8-5-13-33-22/h4-14H,15-17H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 447.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 111872893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).