(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C25H29N3O2 — CID 126373293

IUPAC(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)N2CCCC2)c(OCc2ccccc2)c1
InChIInChI=1S/C25H29N3O2/c1-3-27(4-2)23-13-12-21(16-22(18-26)25(29)28-14-8-9-15-28)24(17-23)30-19-20-10-6-5-7-11-20/h5-7,10-13,16-17H,3-4,8-9,14-15,19H2,1-2H3/b22-16+
InChIKeyGHTJCFVUZQVDOC-CJLVFECKSA-N
MW403.53 g/mol
LogP4.64
Rot. Bonds8

About (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126373293) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126373293
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)N2CCCC2)c(OCc2ccccc2)c1
InChIInChI=1S/C25H29N3O2/c1-3-27(4-2)23-13-12-21(16-22(18-26)25(29)28-14-8-9-15-28)24(17-23)30-19-20-10-6-5-7-11-20/h5-7,10-13,16-17H,3-4,8-9,14-15,19H2,1-2H3/b22-16+
InChIKeyGHTJCFVUZQVDOC-CJLVFECKSA-N
XLogP4.64
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126069619
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534177

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126373293) is (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is CCN(CC)c1ccc(/C=C(\C#N)C(=O)N2CCCC2)c(OCc2ccccc2)c1.
What is the InChIKey of (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GHTJCFVUZQVDOC-CJLVFECKSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-27(4-2)23-13-12-21(16-22(18-26)25(29)28-14-8-9-15-28)24(17-23)30-19-20-10-6-5-7-11-20/h5-7,10-13,16-17H,3-4,8-9,14-15,19H2,1-2H3/b22-16+.
What are the key properties of (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 403.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126373293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).