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

C23H28N4O3 — CID 10223170

IUPAC2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIInChI=1S/C23H28N4O3/c1-2-6-20(30-19-8-5-7-16(15-19)22(24)25)23(29)26-17-10-12-18(13-11-17)27-14-4-3-9-21(27)28/h5,7-8,10-13,15,20H,2-4,6,9,14H2,1H3,(H3,24,25)(H,26,29)
InChIKeyDPHAPEBQQXLMIH-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.67
Rot. Bonds8

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

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide (PubChem CID 10223170) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
PubChem CID10223170
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIInChI=1S/C23H28N4O3/c1-2-6-20(30-19-8-5-7-16(15-19)22(24)25)23(29)26-17-10-12-18(13-11-17)27-14-4-3-9-21(27)28/h5,7-8,10-13,15,20H,2-4,6,9,14H2,1H3,(H3,24,25)(H,26,29)
InChIKeyDPHAPEBQQXLMIH-UHFFFAOYSA-N
XLogP3.67
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.67
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-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
CID 69338531
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 173161311
[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
CID 58962780
[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;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 159298852
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 91444985
(2S)-2-(3-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 28632081
2-(3-carbamimidoylphenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]cyclopentene-1-carboxamide
CID 10201129
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
2-(3-carbamimidoylphenoxy)-N-[3-(3-sulfamoylphenyl)phenyl]pentanamide
CID 10162056

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide (CID 10223170) is 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
The InChIKey is DPHAPEBQQXLMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-6-20(30-19-8-5-7-16(15-19)22(24)25)23(29)26-17-10-12-18(13-11-17)27-14-4-3-9-21(27)28/h5,7-8,10-13,15,20H,2-4,6,9,14H2,1H3,(H3,24,25)(H,26,29).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide has a molecular weight of 408.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 10223170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).