2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

C19H22BrN5O — CID 111572529

IUPAC2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(\NCC(=O)Nc1cccnc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H22BrN5O/c1-21-18(23-12-17(26)25-16-6-3-9-22-11-16)24-13-19(7-8-19)14-4-2-5-15(20)10-14/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,26)(H2,21,23,24)
InChIKeyOTJOMQMJDZAQHH-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.68
Rot. Bonds6

About 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (PubChem CID 111572529) has the molecular formula C19H22BrN5O and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
PubChem CID111572529
Molecular FormulaC19H22BrN5O
Molecular Weight416.32 g/mol
Exact Mass415.10
IUPAC Name2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(\NCC(=O)Nc1cccnc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H22BrN5O/c1-21-18(23-12-17(26)25-16-6-3-9-22-11-16)24-13-19(7-8-19)14-4-2-5-15(20)10-14/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,26)(H2,21,23,24)
InChIKeyOTJOMQMJDZAQHH-UHFFFAOYSA-N
XLogP2.68
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111649882
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111640257
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111572573
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111638838
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 110953442
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111572540
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111579904
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119140465
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111659260

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (CID 111572529) is 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is C/N=C(\NCC(=O)Nc1cccnc1)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The InChIKey is OTJOMQMJDZAQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O/c1-21-18(23-12-17(26)25-16-6-3-9-22-11-16)24-13-19(7-8-19)14-4-2-5-15(20)10-14/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,26)(H2,21,23,24).
What are the key properties of 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide has a molecular weight of 416.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111572529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).