N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide

C19H23ClN4O — CID 87279084

IUPACN-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C2CCN(c3ccnc(Cl)n3)CC2)cc1
InChIInChI=1S/C19H23ClN4O/c1-13(22-14(2)25)15-3-5-16(6-4-15)17-8-11-24(12-9-17)18-7-10-21-19(20)23-18/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,22,25)
InChIKeyMJTSUSMBUPJOEA-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.71
Rot. Bonds4

About N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide

N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide (PubChem CID 87279084) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide
PubChem CID87279084
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC NameN-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C2CCN(c3ccnc(Cl)n3)CC2)cc1
InChIInChI=1S/C19H23ClN4O/c1-13(22-14(2)25)15-3-5-16(6-4-15)17-8-11-24(12-9-17)18-7-10-21-19(20)23-18/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,22,25)
InChIKeyMJTSUSMBUPJOEA-UHFFFAOYSA-N
XLogP3.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide (CID 87279084) is N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(C2CCN(c3ccnc(Cl)n3)CC2)cc1.
What is the InChIKey of N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
The InChIKey is MJTSUSMBUPJOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-13(22-14(2)25)15-3-5-16(6-4-15)17-8-11-24(12-9-17)18-7-10-21-19(20)23-18/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide?
N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 358.87 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 87279084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).