3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C25H36N4O2 — CID 111669634

IUPAC3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H36N4O2/c1-6-26-25(28-17-21-10-7-11-22(15-21)18-31-19(2)3)27-14-13-20-9-8-12-23(16-20)24(30)29(4)5/h7-12,15-16,19H,6,13-14,17-18H2,1-5H3,(H2,26,27,28)
InChIKeyUYNULOAYXBFYDV-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.61
Rot. Bonds10

About 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669634) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669634
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H36N4O2/c1-6-26-25(28-17-21-10-7-11-22(15-21)18-31-19(2)3)27-14-13-20-9-8-12-23(16-20)24(30)29(4)5/h7-12,15-16,19H,6,13-14,17-18H2,1-5H3,(H2,26,27,28)
InChIKeyUYNULOAYXBFYDV-UHFFFAOYSA-N
XLogP3.61
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670512
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N-ethyl-N'-[(6-methoxynaphthalen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669964
3-[2-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669867
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
N,N-dimethyl-3-(propan-2-yloxymethyl)benzamide
CID 140929179
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669542
3-[2-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668748
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669634) is 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is UYNULOAYXBFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-6-26-25(28-17-21-10-7-11-22(15-21)18-31-19(2)3)27-14-13-20-9-8-12-23(16-20)24(30)29(4)5/h7-12,15-16,19H,6,13-14,17-18H2,1-5H3,(H2,26,27,28).
What are the key properties of 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 424.59 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).