2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide

C20H24BrN5O — CID 111922227

IUPAC2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C20H24BrN5O/c1-22-20(23-13-19(27)24-15-7-3-2-4-8-15)25-16-11-12-26(14-16)18-10-6-5-9-17(18)21/h2-10,16H,11-14H2,1H3,(H,24,27)(H2,22,23,25)
InChIKeyQDJFBOCGNGDSER-UHFFFAOYSA-N
MW430.35 g/mol
LogP2.83
Rot. Bonds5

About 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide

2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111922227) has the molecular formula C20H24BrN5O and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
PubChem CID111922227
Molecular FormulaC20H24BrN5O
Molecular Weight430.35 g/mol
Exact Mass429.12
IUPAC Name2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C20H24BrN5O/c1-22-20(23-13-19(27)24-15-7-3-2-4-8-15)25-16-11-12-26(14-16)18-10-6-5-9-17(18)21/h2-10,16H,11-14H2,1H3,(H,24,27)(H2,22,23,25)
InChIKeyQDJFBOCGNGDSER-UHFFFAOYSA-N
XLogP2.83
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.83
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)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111922581
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111909338
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111018105
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111922697

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide (CID 111922227) is 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide is C/N=C(\NCC(=O)Nc1ccccc1)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is QDJFBOCGNGDSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O/c1-22-20(23-13-19(27)24-15-7-3-2-4-8-15)25-16-11-12-26(14-16)18-10-6-5-9-17(18)21/h2-10,16H,11-14H2,1H3,(H,24,27)(H2,22,23,25).
What are the key properties of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 430.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111922227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).