(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

C21H23ClN2O — CID 9142549

IUPAC(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C21H23ClN2O/c22-20-10-4-3-7-17(20)11-12-21(25)23-15-18-8-1-2-9-19(18)16-24-13-5-6-14-24/h1-4,7-12H,5-6,13-16H2,(H,23,25)/b12-11+
InChIKeyGAVNIFHHDVMXFU-VAWYXSNFSA-N
MW354.88 g/mol
LogP4.27
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 9142549) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID9142549
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C21H23ClN2O/c22-20-10-4-3-7-17(20)11-12-21(25)23-15-18-8-1-2-9-19(18)16-24-13-5-6-14-24/h1-4,7-12H,5-6,13-16H2,(H,23,25)/b12-11+
InChIKeyGAVNIFHHDVMXFU-VAWYXSNFSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.27
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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Related Compounds

(E)-3-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969489
(E)-3-(5-methylthiophen-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969652
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143238
(E)-3-(2-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 39248673
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
(E)-3-(2-chlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]prop-2-enamide
CID 41310223
(E)-3-(3-chlorophenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481219
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317790

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 9142549) is (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCc1ccccc1CN1CCCC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is GAVNIFHHDVMXFU-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23ClN2O/c22-20-10-4-3-7-17(20)11-12-21(25)23-15-18-8-1-2-9-19(18)16-24-13-5-6-14-24/h1-4,7-12H,5-6,13-16H2,(H,23,25)/b12-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 354.88 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9142549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).