(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide

C18H26N2O2 — CID 27397147

IUPAC(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCCCCN2CCCC2)c1
InChIInChI=1S/C18H26N2O2/c1-22-17-8-6-7-16(15-17)9-10-18(21)19-11-2-3-12-20-13-4-5-14-20/h6-10,15H,2-5,11-14H2,1H3,(H,19,21)/b10-9+
InChIKeyASXXCMSVAMBTEN-MDZDMXLPSA-N
MW302.42 g/mol
LogP2.70
Rot. Bonds8

About (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide

(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide (PubChem CID 27397147) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
PubChem CID27397147
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCCCCN2CCCC2)c1
InChIInChI=1S/C18H26N2O2/c1-22-17-8-6-7-16(15-17)9-10-18(21)19-11-2-3-12-20-13-4-5-14-20/h6-10,15H,2-5,11-14H2,1H3,(H,19,21)/b10-9+
InChIKeyASXXCMSVAMBTEN-MDZDMXLPSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 27396981
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 111429731
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918842
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
2-cyano-N-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propyl]acetamide
CID 108924406

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide (CID 27397147) is (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCCCCN2CCCC2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide?
The InChIKey is ASXXCMSVAMBTEN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-22-17-8-6-7-16(15-17)9-10-18(21)19-11-2-3-12-20-13-4-5-14-20/h6-10,15H,2-5,11-14H2,1H3,(H,19,21)/b10-9+.
What are the key properties of (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide?
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide has a molecular weight of 302.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide is sourced from PubChem (CID 27397147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).