3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

C17H18ClN3O2 — CID 47020646

IUPAC3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESO=C(NCc1ccnc(N2CCCC2)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c18-14-10-13(3-4-15(14)22)17(23)20-11-12-5-6-19-16(9-12)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8,11H2,(H,20,23)
InChIKeyZZJUTUAVMNHIRM-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.97
Rot. Bonds4

About 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (PubChem CID 47020646) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
PubChem CID47020646
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESO=C(NCc1ccnc(N2CCCC2)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c18-14-10-13(3-4-15(14)22)17(23)20-11-12-5-6-19-16(9-12)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8,11H2,(H,20,23)
InChIKeyZZJUTUAVMNHIRM-UHFFFAOYSA-N
XLogP2.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (CID 47020646) is 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is O=C(NCc1ccnc(N2CCCC2)c1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The InChIKey is ZZJUTUAVMNHIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-10-13(3-4-15(14)22)17(23)20-11-12-5-6-19-16(9-12)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8,11H2,(H,20,23).
What are the key properties of 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide has a molecular weight of 331.80 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 47020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).