N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H28IN5O — CID 111973793

IUPACN,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C18H27N5O.HI/c1-13-5-6-15-14(12-22-16(15)11-13)7-9-20-18(19-2)21-10-8-17(24)23(3)4;/h5-6,11-12,22H,7-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyAOUAEPOWUFIPKG-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.28
Rot. Bonds6

About N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111973793) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111973793
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1c[nH]c2cc(C)ccc12.I
InChIInChI=1S/C18H27N5O.HI/c1-13-5-6-15-14(12-22-16(15)11-13)7-9-20-18(19-2)21-10-8-17(24)23(3)4;/h5-6,11-12,22H,7-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyAOUAEPOWUFIPKG-UHFFFAOYSA-N
XLogP2.28
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964
3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111974109
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111384373
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111973790
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974449
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368247
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111973918
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974115

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111973793) is N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCCc1c[nH]c2cc(C)ccc12.I.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is AOUAEPOWUFIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-13-5-6-15-14(12-22-16(15)11-13)7-9-20-18(19-2)21-10-8-17(24)23(3)4;/h5-6,11-12,22H,7-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111973793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).