N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide

C19H30BrN5O2 — CID 111314184

IUPACN-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H30BrN5O2/c1-14-5-6-15(20)11-16(14)24-17(26)12-22-18(21-4)23-13-19(2,3)25-7-9-27-10-8-25/h5-6,11H,7-10,12-13H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyBWTYWJNZLWNDIS-UHFFFAOYSA-N
MW440.39 g/mol
LogP1.97
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide

N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide (PubChem CID 111314184) has the molecular formula C19H30BrN5O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide
PubChem CID111314184
Molecular FormulaC19H30BrN5O2
Molecular Weight440.39 g/mol
Exact Mass439.16
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H30BrN5O2/c1-14-5-6-15(20)11-16(14)24-17(26)12-22-18(21-4)23-13-19(2,3)25-7-9-27-10-8-25/h5-6,11H,7-10,12-13H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyBWTYWJNZLWNDIS-UHFFFAOYSA-N
XLogP1.97
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 51.97
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-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111313953
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111890870
4-bromo-N-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]benzamide
CID 17488295
N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111222961
2,5-dibromo-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 114371891
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111563266
3,4-dimethyl-N-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]benzamide
CID 51163367
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111314282
N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111385894
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide (CID 111314184) is N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide is C/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(C)(C)N1CCOCC1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide?
The InChIKey is BWTYWJNZLWNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O2/c1-14-5-6-15(20)11-16(14)24-17(26)12-22-18(21-4)23-13-19(2,3)25-7-9-27-10-8-25/h5-6,11H,7-10,12-13H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide?
N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide has a molecular weight of 440.39 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111314184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).