(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide

C18H26N2O2 — CID 132970854

IUPAC(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCc1ccccc1CN1CCCC1CO
InChIInChI=1S/C18H26N2O2/c1-3-14(2)18(22)19-11-15-7-4-5-8-16(15)12-20-10-6-9-17(20)13-21/h3-5,7-8,17,21H,6,9-13H2,1-2H3,(H,19,22)/b14-3+
InChIKeyWHKJAXQTZCHUJU-LZWSPWQCSA-N
MW302.42 g/mol
LogP2.23
Rot. Bonds6

About (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide

(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide (PubChem CID 132970854) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
PubChem CID132970854
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCc1ccccc1CN1CCCC1CO
InChIInChI=1S/C18H26N2O2/c1-3-14(2)18(22)19-11-15-7-4-5-8-16(15)12-20-10-6-9-17(20)13-21/h3-5,7-8,17,21H,6,9-13H2,1-2H3,(H,19,22)/b14-3+
InChIKeyWHKJAXQTZCHUJU-LZWSPWQCSA-N
XLogP2.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 129445770
2-fluoro-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]benzamide
CID 75501739
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]thiophene-2-carboxamide
CID 97349470
1-(2-bromo-5-methoxyphenyl)-3-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]urea
CID 86807547
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 75453940
[1-[[2-(aminomethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 61407811
1-[6-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone
CID 102563271
1-[6-[[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-pyridinyl]ethanone
CID 99798306
2-(2-chlorophenyl)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 75453143
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 97349516
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 102562849

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide (CID 132970854) is (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)NCc1ccccc1CN1CCCC1CO.
What is the InChIKey of (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide?
The InChIKey is WHKJAXQTZCHUJU-LZWSPWQCSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-14(2)18(22)19-11-15-7-4-5-8-16(15)12-20-10-6-9-17(20)13-21/h3-5,7-8,17,21H,6,9-13H2,1-2H3,(H,19,22)/b14-3+.
What are the key properties of (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide?
(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide has a molecular weight of 302.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide is sourced from PubChem (CID 132970854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).