N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

C20H25BrN4O3 — CID 111879231

IUPACN-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(Br)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C20H25BrN4O3/c1-22-20(24-13-14-4-9-17(27-2)12-18(14)28-3)23-11-10-19(26)25-16-7-5-15(21)6-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyARBIWMVFIXZGEC-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.16
Rot. Bonds8

About N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111879231) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111879231
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC NameN-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(Br)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C20H25BrN4O3/c1-22-20(24-13-14-4-9-17(27-2)12-18(14)28-3)23-11-10-19(26)25-16-7-5-15(21)6-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyARBIWMVFIXZGEC-UHFFFAOYSA-N
XLogP3.16
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111251457
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111878718
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111878496
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111266746
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869112
1-(2-tert-butylsulfonylethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573500
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111878711

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111879231) is N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)Nc1ccc(Br)cc1)NCc1ccc(OC)cc1OC.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is ARBIWMVFIXZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-22-20(24-13-14-4-9-17(27-2)12-18(14)28-3)23-11-10-19(26)25-16-7-5-15(21)6-8-16/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 449.35 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111879231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).