2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C23H29N5O2 — CID 110033733

IUPAC2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cccc2[nH]cc(CCN/C(=N/Cc3ccccc3)NCC(=O)N(C)C)c12
InChIInChI=1S/C23H29N5O2/c1-28(2)21(29)16-27-23(26-14-17-8-5-4-6-9-17)24-13-12-18-15-25-19-10-7-11-20(30-3)22(18)19/h4-11,15,25H,12-14,16H2,1-3H3,(H2,24,26,27)
InChIKeyVATSACJSVKYWAF-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.54
Rot. Bonds8

About 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033733) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033733
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cccc2[nH]cc(CCN/C(=N/Cc3ccccc3)NCC(=O)N(C)C)c12
InChIInChI=1S/C23H29N5O2/c1-28(2)21(29)16-27-23(26-14-17-8-5-4-6-9-17)24-13-12-18-15-25-19-10-7-11-20(30-3)22(18)19/h4-11,15,25H,12-14,16H2,1-3H3,(H2,24,26,27)
InChIKeyVATSACJSVKYWAF-UHFFFAOYSA-N
XLogP2.54
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2-methoxyethylamino)-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036181
2-[[(3-ethoxypropylamino)-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034206
2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050653
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907162
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842534
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044924
2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045801
2-[[N'-benzyl-N-(3,4-dimethoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044761

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033733) is 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1cccc2[nH]cc(CCN/C(=N/Cc3ccccc3)NCC(=O)N(C)C)c12.
What is the InChIKey of 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is VATSACJSVKYWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-28(2)21(29)16-27-23(26-14-17-8-5-4-6-9-17)24-13-12-18-15-25-19-10-7-11-20(30-3)22(18)19/h4-11,15,25H,12-14,16H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 407.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).