4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

C17H26BrIN4O — CID 110959290

IUPAC4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(Br)cc1)NC1CCCCC1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(22-15-5-3-2-4-6-15)21-12-11-20-16(23)13-7-9-14(18)10-8-13;/h7-10,15H,2-6,11-12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNYXOAKLHWHPOPH-UHFFFAOYSA-N
MW509.23 g/mol
LogP3.29
Rot. Bonds5

About 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (PubChem CID 110959290) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
PubChem CID110959290
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC Name4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(Br)cc1)NC1CCCCC1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(22-15-5-3-2-4-6-15)21-12-11-20-16(23)13-7-9-14(18)10-8-13;/h7-10,15H,2-6,11-12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNYXOAKLHWHPOPH-UHFFFAOYSA-N
XLogP3.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110990591
N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110959394
4-bromo-N-cycloheptylbenzamide
CID 2843132
4-bromo-N-cyclooctylbenzamide
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4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
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1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
N-(2-amino-2-oxoethyl)-4-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110989612
4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide
CID 47322636
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (CID 110959290) is 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(Br)cc1)NC1CCCCC1.I.
What is the InChIKey of 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The InChIKey is NYXOAKLHWHPOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c1-19-17(22-15-5-3-2-4-6-15)21-12-11-20-16(23)13-7-9-14(18)10-8-13;/h7-10,15H,2-6,11-12H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 110959290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).