N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C20H33BrIN5O — CID 111764586

IUPACN-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C20H32BrN5O.HI/c1-4-26-13-7-9-17(26)14-24-20(22-2)23-12-11-19(27)25(3)15-16-8-5-6-10-18(16)21;/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyGFHIRMJTVWLOFC-UHFFFAOYSA-N
MW566.33 g/mol
LogP3.06
Rot. Bonds8

About N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111764586) has the molecular formula C20H33BrIN5O and a molecular weight of 566.33 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111764586
Molecular FormulaC20H33BrIN5O
Molecular Weight566.33 g/mol
Exact Mass565.09
IUPAC NameN-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C20H32BrN5O.HI/c1-4-26-13-7-9-17(26)14-24-20(22-2)23-12-11-19(27)25(3)15-16-8-5-6-10-18(16)21;/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyGFHIRMJTVWLOFC-UHFFFAOYSA-N
XLogP3.06
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.33
LogP ≤ 53.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111763989
N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111768171
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111568195
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111261954
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
N-[(2-bromophenyl)methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 62734419
N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111760886
N-(3-chloro-2-methylphenyl)-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111262642
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261466

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111764586) is N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1Br.I.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is GFHIRMJTVWLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN5O.HI/c1-4-26-13-7-9-17(26)14-24-20(22-2)23-12-11-19(27)25(3)15-16-8-5-6-10-18(16)21;/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 566.33 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111764586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).