N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide

C25H34N6O — CID 111974062

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C25H34N6O/c1-18-8-9-22-21(17-29-23(22)14-18)10-11-28-25(26-2)30-16-19-6-5-7-20(15-19)24(32)27-12-13-31(3)4/h5-9,14-15,17,29H,10-13,16H2,1-4H3,(H,27,32)(H2,26,28,30)
InChIKeyBAINDZRSCMBQDL-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.68
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111974062) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111974062
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C25H34N6O/c1-18-8-9-22-21(17-29-23(22)14-18)10-11-28-25(26-2)30-16-19-6-5-7-20(15-19)24(32)27-12-13-31(3)4/h5-9,14-15,17,29H,10-13,16H2,1-4H3,(H,27,32)(H2,26,28,30)
InChIKeyBAINDZRSCMBQDL-UHFFFAOYSA-N
XLogP2.68
TPSA84.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.68
H-Bond Donors ≤ 54
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-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111974109
3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111888364
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937656
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974486
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111229990
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
N-butan-2-yl-3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111888182
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide (CID 111974062) is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1cccc(C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is BAINDZRSCMBQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-18-8-9-22-21(17-29-23(22)14-18)10-11-28-25(26-2)30-16-19-6-5-7-20(15-19)24(32)27-12-13-31(3)4/h5-9,14-15,17,29H,10-13,16H2,1-4H3,(H,27,32)(H2,26,28,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 434.59 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111974062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).