2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide

C26H23ClN4O2 — CID 142029871

IUPAC2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2cc(Cl)c(-n3cccc3)cc2C)c2ccccc2)c1
InChIInChI=1S/C26H23ClN4O2/c1-17-14-23(31-12-5-6-13-31)21(27)16-22(17)30-26(32)24(18-8-3-2-4-9-18)33-20-11-7-10-19(15-20)25(28)29/h2-16,24H,1H3,(H3,28,29)(H,30,32)
InChIKeyMPDBVHYJQOZLFX-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.48
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide

2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide (PubChem CID 142029871) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide
PubChem CID142029871
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2cc(Cl)c(-n3cccc3)cc2C)c2ccccc2)c1
InChIInChI=1S/C26H23ClN4O2/c1-17-14-23(31-12-5-6-13-31)21(27)16-22(17)30-26(32)24(18-8-3-2-4-9-18)33-20-11-7-10-19(15-20)25(28)29/h2-16,24H,1H3,(H3,28,29)(H,30,32)
InChIKeyMPDBVHYJQOZLFX-UHFFFAOYSA-N
XLogP5.48
TPSA93.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.48
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

2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337970
2-(3-carbamimidoylphenoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10297265
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
2-(2-chloro-6-pyrrol-1-ylphenoxy)-2-phenylacetic acid
CID 10616223
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
2-[3-(2-amino-2-imino-1-phenoxyethyl)phenyl]-2-phenoxyethanimidamide
CID 175114234
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810
5-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethoxy]-1-N,3-N-bis(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 18763446
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
CID 23441747
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide (CID 142029871) is 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide is [H]/N=C(\N)c1cccc(OC(C(=O)Nc2cc(Cl)c(-n3cccc3)cc2C)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide?
The InChIKey is MPDBVHYJQOZLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-17-14-23(31-12-5-6-13-31)21(27)16-22(17)30-26(32)24(18-8-3-2-4-9-18)33-20-11-7-10-19(15-20)25(28)29/h2-16,24H,1H3,(H3,28,29)(H,30,32).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide?
2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide has a molecular weight of 458.95 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide is sourced from PubChem (CID 142029871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).