N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide

C17H26BrIN4O — CID 110959394

IUPACN-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(Br)cc1)NC1CCCCC1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(22-14-5-3-2-4-6-14)20-12-11-16(23)21-15-9-7-13(18)8-10-15;/h7-10,14H,2-6,11-12H2,1H3,(H,21,23)(H2,19,20,22);1H
InChIKeyNVTPEYGEEDZZFT-UHFFFAOYSA-N
MW509.23 g/mol
LogP3.89
Rot. Bonds5

About N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide

N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide (PubChem CID 110959394) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
PubChem CID110959394
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC NameN-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(Br)cc1)NC1CCCCC1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(22-14-5-3-2-4-6-14)20-12-11-16(23)21-15-9-7-13(18)8-10-15;/h7-10,14H,2-6,11-12H2,1H3,(H,21,23)(H2,19,20,22);1H
InChIKeyNVTPEYGEEDZZFT-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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

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3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
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N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide (CID 110959394) is N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1ccc(Br)cc1)NC1CCCCC1.I.
What is the InChIKey of N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
The InChIKey is NVTPEYGEEDZZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c1-19-17(22-14-5-3-2-4-6-14)20-12-11-16(23)21-15-9-7-13(18)8-10-15;/h7-10,14H,2-6,11-12H2,1H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide is sourced from PubChem (CID 110959394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).