4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide

C22H28Cl2N4O2 — CID 123945621

IUPAC4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C22H28Cl2N4O2/c1-2-4-17-5-3-11-27(17)14-20-18(23)13-19(24)22(29)28(20)12-10-15-6-8-16(9-7-15)21(25)26-30/h6-9,13,17,30H,2-5,10-12,14H2,1H3,(H2,25,26)/t17-/m0/s1
InChIKeyHJLIPXVUDLQAER-KRWDZBQOSA-N
MW451.40 g/mol
LogP4.26
Rot. Bonds8

About 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide

4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 123945621) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID123945621
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C22H28Cl2N4O2/c1-2-4-17-5-3-11-27(17)14-20-18(23)13-19(24)22(29)28(20)12-10-15-6-8-16(9-7-15)21(25)26-30/h6-9,13,17,30H,2-5,10-12,14H2,1H3,(H2,25,26)/t17-/m0/s1
InChIKeyHJLIPXVUDLQAER-KRWDZBQOSA-N
XLogP4.26
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide (CID 123945621) is 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide is CCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HJLIPXVUDLQAER-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c1-2-4-17-5-3-11-27(17)14-20-18(23)13-19(24)22(29)28(20)12-10-15-6-8-16(9-7-15)21(25)26-30/h6-9,13,17,30H,2-5,10-12,14H2,1H3,(H2,25,26)/t17-/m0/s1.
What are the key properties of 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide?
4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 451.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-oxo-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 123945621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).