2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone

C20H29N3O — CID 135265819

IUPAC2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)CN[C@@H]2C=CC(C3=CCCC=C3)=CC2)C1
InChIInChI=1S/C20H29N3O/c1-22(2)19-12-13-23(15-19)20(24)14-21-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h4,6-10,18-19,21H,3,5,11-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyZEOXDCHAEBTXCG-RTBURBONSA-N
MW327.47 g/mol
LogP2.27
Rot. Bonds5

About 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone

2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 135265819) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
PubChem CID135265819
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)CN[C@@H]2C=CC(C3=CCCC=C3)=CC2)C1
InChIInChI=1S/C20H29N3O/c1-22(2)19-12-13-23(15-19)20(24)14-21-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h4,6-10,18-19,21H,3,5,11-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyZEOXDCHAEBTXCG-RTBURBONSA-N
XLogP2.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone (CID 135265819) is 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone is CN(C)[C@@H]1CCN(C(=O)CN[C@@H]2C=CC(C3=CCCC=C3)=CC2)C1.
What is the InChIKey of 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is ZEOXDCHAEBTXCG-RTBURBONSA-N. The full InChI is InChI=1S/C20H29N3O/c1-22(2)19-12-13-23(15-19)20(24)14-21-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h4,6-10,18-19,21H,3,5,11-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 327.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl]amino]-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135265819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).