N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C19H30BrIN4O2 — CID 111760886

IUPACN-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCC(=O)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C19H29BrN4O2.HI/c1-3-21-19(23-13-16-8-6-12-26-16)22-11-10-18(25)24(2)14-15-7-4-5-9-17(15)20;/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H2,21,22,23);1H
InChIKeySVQIGMWTJJMDTF-UHFFFAOYSA-N
MW553.28 g/mol
LogP3.15
Rot. Bonds8

About N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111760886) has the molecular formula C19H30BrIN4O2 and a molecular weight of 553.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111760886
Molecular FormulaC19H30BrIN4O2
Molecular Weight553.28 g/mol
Exact Mass552.06
IUPAC NameN-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCC(=O)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C19H29BrN4O2.HI/c1-3-21-19(23-13-16-8-6-12-26-16)22-11-10-18(25)24(2)14-15-7-4-5-9-17(15)20;/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H2,21,22,23);1H
InChIKeySVQIGMWTJJMDTF-UHFFFAOYSA-N
XLogP3.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.28
LogP ≤ 53.15
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-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111136917
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111808102
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111138704
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136804
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111764586

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111760886) is N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CC1CCCO1)NCCC(=O)N(C)Cc1ccccc1Br.I.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is SVQIGMWTJJMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2.HI/c1-3-21-19(23-13-16-8-6-12-26-16)22-11-10-18(25)24(2)14-15-7-4-5-9-17(15)20;/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 553.28 g/mol, XLogP of 3.15, 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-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111760886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).