N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

C23H26N4O — CID 66635521

IUPACN-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESC=C1CCN(c2ncc(C#Cc3ccc(CC(C)NC(C)=O)cc3)cn2)CC1
InChIInChI=1S/C23H26N4O/c1-17-10-12-27(13-11-17)23-24-15-22(16-25-23)9-6-20-4-7-21(8-5-20)14-18(2)26-19(3)28/h4-5,7-8,15-16,18H,1,10-14H2,2-3H3,(H,26,28)
InChIKeyFDNDMTDKTLTWDQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.10
Rot. Bonds4

About N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635521) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635521
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESC=C1CCN(c2ncc(C#Cc3ccc(CC(C)NC(C)=O)cc3)cn2)CC1
InChIInChI=1S/C23H26N4O/c1-17-10-12-27(13-11-17)23-24-15-22(16-25-23)9-6-20-4-7-21(8-5-20)14-18(2)26-19(3)28/h4-5,7-8,15-16,18H,1,10-14H2,2-3H3,(H,26,28)
InChIKeyFDNDMTDKTLTWDQ-UHFFFAOYSA-N
XLogP3.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635521) is N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is C=C1CCN(c2ncc(C#Cc3ccc(CC(C)NC(C)=O)cc3)cn2)CC1.
What is the InChIKey of N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is FDNDMTDKTLTWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17-10-12-27(13-11-17)23-24-15-22(16-25-23)9-6-20-4-7-21(8-5-20)14-18(2)26-19(3)28/h4-5,7-8,15-16,18H,1,10-14H2,2-3H3,(H,26,28).
What are the key properties of N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).