2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide

C27H28N4O3 — CID 69337970

IUPAC2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCC3=O)cc2C)c2ccccc2)c1
InChIInChI=1S/C27H28N4O3/c1-18-16-21(31-15-6-5-12-24(31)32)13-14-23(18)30-27(33)25(19-8-3-2-4-9-19)34-22-11-7-10-20(17-22)26(28)29/h2-4,7-11,13-14,16-17,25H,5-6,12,15H2,1H3,(H3,28,29)(H,30,33)
InChIKeyWEFNDVMHVQEOPN-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.55
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide

2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 69337970) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
PubChem CID69337970
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCC3=O)cc2C)c2ccccc2)c1
InChIInChI=1S/C27H28N4O3/c1-18-16-21(31-15-6-5-12-24(31)32)13-14-23(18)30-27(33)25(19-8-3-2-4-9-19)34-22-11-7-10-20(17-22)26(28)29/h2-4,7-11,13-14,16-17,25H,5-6,12,15H2,1H3,(H3,28,29)(H,30,33)
InChIKeyWEFNDVMHVQEOPN-UHFFFAOYSA-N
XLogP4.55
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.55
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-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10297265
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
CID 141059156
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
2-(3-carbamimidoylphenoxy)-N-(5-chloro-2-methyl-4-pyrrol-1-ylphenyl)-2-phenylacetamide
CID 142029871
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
CID 69338531
2-(3-carbamimidoylphenoxy)-2-phenyl-N-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]acetamide
CID 142029841
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 173161311
(2R)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-phenoxy-2-phenylacetamide
CID 51956530
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502
2-(3-carbamimidoylphenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]cyclopentene-1-carboxamide
CID 10201129
3-amino-2-methyl-N-[3-(2-oxopiperidin-1-yl)phenyl]-3-phenylpropanamide
CID 119724510

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide (CID 69337970) is 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide is [H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCC3=O)cc2C)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is WEFNDVMHVQEOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-16-21(31-15-6-5-12-24(31)32)13-14-23(18)30-27(33)25(19-8-3-2-4-9-19)34-22-11-7-10-20(17-22)26(28)29/h2-4,7-11,13-14,16-17,25H,5-6,12,15H2,1H3,(H3,28,29)(H,30,33).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 456.55 g/mol, XLogP of 4.55, 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-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 69337970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).