N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide

C19H31BrN4O3 — CID 111406807

IUPACN-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCOCCOC)NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H31BrN4O3/c1-4-21-19(22-9-5-11-27-13-12-26-3)23-10-8-18(25)24-17-7-6-16(20)14-15(17)2/h6-7,14H,4-5,8-13H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyAXUPXBFCXQCXJB-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.69
Rot. Bonds12

About N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide

N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111406807) has the molecular formula C19H31BrN4O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
PubChem CID111406807
Molecular FormulaC19H31BrN4O3
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CCCOCCOC)NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H31BrN4O3/c1-4-21-19(22-9-5-11-27-13-12-26-3)23-10-8-18(25)24-17-7-6-16(20)14-15(17)2/h6-7,14H,4-5,8-13H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyAXUPXBFCXQCXJB-UHFFFAOYSA-N
XLogP2.69
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
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-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111234464
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404214

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide (CID 111406807) is N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CCCOCCOC)NCCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is AXUPXBFCXQCXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3/c1-4-21-19(22-9-5-11-27-13-12-26-3)23-10-8-18(25)24-17-7-6-16(20)14-15(17)2/h6-7,14H,4-5,8-13H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide?
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 443.39 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111406807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).