N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide

C15H21N3O3 — CID 145022818

IUPACN-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1O[C@@H]1CCN(C)C1
InChIInChI=1S/C15H21N3O3/c1-4-15(19)17-12-7-11(16)13(20-3)8-14(12)21-10-5-6-18(2)9-10/h4,7-8,10H,1,5-6,9,16H2,2-3H3,(H,17,19)/t10-/m1/s1
InChIKeyPJELDEDPHOVDIS-SNVBAGLBSA-N
MW291.35 g/mol
LogP1.48
Rot. Bonds5

About N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide

N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide (PubChem CID 145022818) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
PubChem CID145022818
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1O[C@@H]1CCN(C)C1
InChIInChI=1S/C15H21N3O3/c1-4-15(19)17-12-7-11(16)13(20-3)8-14(12)21-10-5-6-18(2)9-10/h4,7-8,10H,1,5-6,9,16H2,2-3H3,(H,17,19)/t10-/m1/s1
InChIKeyPJELDEDPHOVDIS-SNVBAGLBSA-N
XLogP1.48
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide (CID 145022818) is N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N)c(OC)cc1O[C@@H]1CCN(C)C1.
What is the InChIKey of N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide?
The InChIKey is PJELDEDPHOVDIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-15(19)17-12-7-11(16)13(20-3)8-14(12)21-10-5-6-18(2)9-10/h4,7-8,10H,1,5-6,9,16H2,2-3H3,(H,17,19)/t10-/m1/s1.
What are the key properties of N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide?
N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 145022818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).