N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide

C15H21BrN4O — CID 111869112

IUPACN-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCC1CC1
InChIInChI=1S/C15H21BrN4O/c1-17-15(19-10-11-2-3-11)18-9-8-14(21)20-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyZUOHMVMEDIHDEO-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.35
Rot. Bonds6

About N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide

N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111869112) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111869112
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC NameN-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCC1CC1
InChIInChI=1S/C15H21BrN4O/c1-17-15(19-10-11-2-3-11)18-9-8-14(21)20-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyZUOHMVMEDIHDEO-UHFFFAOYSA-N
XLogP2.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.35
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'}

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111945095
N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110959394
N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111344180
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111266746
N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111251457
N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111879231
N-(4-bromophenyl)-2-(cyclopropylmethylcarbamoylamino)acetamide
CID 47323048
N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111746338
N-(4-bromophenyl)-3-(cyclopropylamino)propanamide
CID 60723258
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 111869112) is N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCC1CC1.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is ZUOHMVMEDIHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-17-15(19-10-11-2-3-11)18-9-8-14(21)20-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide?
N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 353.26 g/mol, XLogP of 2.35, 6 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-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111869112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).