N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide

C18H24N2O3 — CID 172889510

IUPACN-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide
SMILESC=CC(=O)N1CC[C@H](N(C)C(=O)CCOc2ccc(C)cc2)C1
InChIInChI=1S/C18H24N2O3/c1-4-17(21)20-11-9-15(13-20)19(3)18(22)10-12-23-16-7-5-14(2)6-8-16/h4-8,15H,1,9-13H2,2-3H3/t15-/m0/s1
InChIKeyYCNJSTDZPCVCLB-HNNXBMFYSA-N
MW316.40 g/mol
LogP2.01
Rot. Bonds6

About N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide

N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide (PubChem CID 172889510) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide
PubChem CID172889510
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide
SMILESC=CC(=O)N1CC[C@H](N(C)C(=O)CCOc2ccc(C)cc2)C1
InChIInChI=1S/C18H24N2O3/c1-4-17(21)20-11-9-15(13-20)19(3)18(22)10-12-23-16-7-5-14(2)6-8-16/h4-8,15H,1,9-13H2,2-3H3/t15-/m0/s1
InChIKeyYCNJSTDZPCVCLB-HNNXBMFYSA-N
XLogP2.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 154462336
3-(4-aminophenoxy)-N-cyclohexyl-N-methylpropanamide
CID 61090557
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
N,N-dimethyl-4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxamide
CID 108561105
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
N,N-dimethyl-2-[4-(4-methylphenoxy)piperidin-1-yl]acetamide
CID 167150972
1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89248996
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
CID 172889531
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
1-[4-(2-hydroxycyclopentyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 167918207

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide?
The IUPAC name of N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide (CID 172889510) is N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide?
The canonical SMILES for N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide is C=CC(=O)N1CC[C@H](N(C)C(=O)CCOc2ccc(C)cc2)C1.
What is the InChIKey of N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide?
The InChIKey is YCNJSTDZPCVCLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-17(21)20-11-9-15(13-20)19(3)18(22)10-12-23-16-7-5-14(2)6-8-16/h4-8,15H,1,9-13H2,2-3H3/t15-/m0/s1.
What are the key properties of N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide?
N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide has a molecular weight of 316.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 172889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).