4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline

C35H39N3O2 — CID 25267521

IUPAC4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2\C=CC=C2C(c2ccc(N3CCOCC3)cc2)c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C35H39N3O2/c1-36(2)31-12-6-27(7-13-31)26-30-4-3-5-34(30)35(28-8-14-32(15-9-28)37-18-22-39-23-19-37)29-10-16-33(17-11-29)38-20-24-40-25-21-38/h3-17,26,35H,18-25H2,1-2H3/b30-26+
InChIKeyOZFCRUPWUOVLIQ-URGPHPNLSA-N
MW533.72 g/mol
LogP6.14
Rot. Bonds7

About 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline

4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline (PubChem CID 25267521) has the molecular formula C35H39N3O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline
PubChem CID25267521
Molecular FormulaC35H39N3O2
Molecular Weight533.72 g/mol
Exact Mass533.30
IUPAC Name4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2\C=CC=C2C(c2ccc(N3CCOCC3)cc2)c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C35H39N3O2/c1-36(2)31-12-6-27(7-13-31)26-30-4-3-5-34(30)35(28-8-14-32(15-9-28)37-18-22-39-23-19-37)29-10-16-33(17-11-29)38-20-24-40-25-21-38/h3-17,26,35H,18-25H2,1-2H3/b30-26+
InChIKeyOZFCRUPWUOVLIQ-URGPHPNLSA-N
XLogP6.14
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-morpholin-4-ylaniline
CID 11264229
N,N-dimethyl-4-[(E)-[(E)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]methyl]aniline
CID 154979796
1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine
CID 101022137
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
(1S)-2-methyl-1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 124563582
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
4-(3,3-dimethyl-1-morpholin-4-ylbutan-2-yl)-N,N-dimethylaniline
CID 59746476
2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
CID 15883913
N,N-dimethyl-4-[(E)-3-morpholin-4-ylprop-1-enyl]aniline
CID 30981297
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 5018916

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline (CID 25267521) is 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C2\C=CC=C2C(c2ccc(N3CCOCC3)cc2)c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline?
The InChIKey is OZFCRUPWUOVLIQ-URGPHPNLSA-N. The full InChI is InChI=1S/C35H39N3O2/c1-36(2)31-12-6-27(7-13-31)26-30-4-3-5-34(30)35(28-8-14-32(15-9-28)37-18-22-39-23-19-37)29-10-16-33(17-11-29)38-20-24-40-25-21-38/h3-17,26,35H,18-25H2,1-2H3/b30-26+.
What are the key properties of 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline?
4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline has a molecular weight of 533.72 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-[bis(4-morpholin-4-ylphenyl)methyl]cyclopenta-2,4-dien-1-ylidene]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 25267521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).