N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide

C16H25BrN4O2 — CID 110976867

IUPACN-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCOC)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H25BrN4O2/c1-3-18-16(19-10-4-12-23-2)20-11-9-15(22)21-14-7-5-13(17)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyXWIYEDOQDAHEEV-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.37
Rot. Bonds9

About N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide

N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide (PubChem CID 110976867) has the molecular formula C16H25BrN4O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
PubChem CID110976867
Molecular FormulaC16H25BrN4O2
Molecular Weight385.31 g/mol
Exact Mass384.12
IUPAC NameN-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCOC)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H25BrN4O2/c1-3-18-16(19-10-4-12-23-2)20-11-9-15(22)21-14-7-5-13(17)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyXWIYEDOQDAHEEV-UHFFFAOYSA-N
XLogP2.37
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
CID 110940639
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111711880
N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111945095
N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
CID 111076869

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide (CID 110976867) is N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CCCOC)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide?
The InChIKey is XWIYEDOQDAHEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2/c1-3-18-16(19-10-4-12-23-2)20-11-9-15(22)21-14-7-5-13(17)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide?
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide has a molecular weight of 385.31 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 110976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).