N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide

C22H21N3O3 — CID 172889642

IUPACN-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide
SMILESC=CC(=O)N1CC[C@@H](CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C22H21N3O3/c1-2-22(27)25-12-11-17(15-25)13-21(26)24-18-5-9-20(10-6-18)28-19-7-3-16(14-23)4-8-19/h2-10,17H,1,11-13,15H2,(H,24,26)/t17-/m0/s1
InChIKeyBENMQABBTUHWBQ-KRWDZBQOSA-N
MW375.43 g/mol
LogP3.71
Rot. Bonds6

About N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide

N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide (PubChem CID 172889642) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide
PubChem CID172889642
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide
SMILESC=CC(=O)N1CC[C@@H](CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C22H21N3O3/c1-2-22(27)25-12-11-17(15-25)13-21(26)24-18-5-9-20(10-6-18)28-19-7-3-16(14-23)4-8-19/h2-10,17H,1,11-13,15H2,(H,24,26)/t17-/m0/s1
InChIKeyBENMQABBTUHWBQ-KRWDZBQOSA-N
XLogP3.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
N-(4-cyanophenyl)-2-cycloheptylacetamide
CID 115679897
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
N-(4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 43246133
N-(4-cyanophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248740
N-(4-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 112698282
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
N-(4-cyanophenyl)-2-(2-formylpiperidin-1-yl)acetamide
CID 62654596
N-(4-cyanophenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533438
N-[4-(cyanomethoxy)phenyl]-2-cyclopentylacetamide
CID 51177132
(4-cyanophenyl) 3-formylpyrrolidine-1-carboxylate
CID 170160857
N-[4-methoxy-3-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 166421513

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide (CID 172889642) is N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide is C=CC(=O)N1CC[C@@H](CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide?
The InChIKey is BENMQABBTUHWBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-22(27)25-12-11-17(15-25)13-21(26)24-18-5-9-20(10-6-18)28-19-7-3-16(14-23)4-8-19/h2-10,17H,1,11-13,15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide?
N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 172889642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).