N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide

C21H25NO2 — CID 175980152

IUPACN-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC2OC=C(C3CC3)C=C2C(C)C)c1
InChIInChI=1S/C21H25NO2/c1-4-21(23)22-18-7-5-6-15(10-18)11-20-19(14(2)3)12-17(13-24-20)16-8-9-16/h4-7,10,12-14,16,20H,1,8-9,11H2,2-3H3,(H,22,23)
InChIKeyMTLAVZQJDVVBMD-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide

N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 175980152) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID175980152
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC NameN-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC2OC=C(C3CC3)C=C2C(C)C)c1
InChIInChI=1S/C21H25NO2/c1-4-21(23)22-18-7-5-6-15(10-18)11-20-19(14(2)3)12-17(13-24-20)16-8-9-16/h4-7,10,12-14,16,20H,1,8-9,11H2,2-3H3,(H,22,23)
InChIKeyMTLAVZQJDVVBMD-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide (CID 175980152) is N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC2OC=C(C3CC3)C=C2C(C)C)c1.
What is the InChIKey of N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is MTLAVZQJDVVBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-21(23)22-18-7-5-6-15(10-18)11-20-19(14(2)3)12-17(13-24-20)16-8-9-16/h4-7,10,12-14,16,20H,1,8-9,11H2,2-3H3,(H,22,23).
What are the key properties of N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide?
N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 323.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-cyclopropyl-3-propan-2-yl-2H-pyran-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 175980152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).