2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione

C22H20N2O2 — CID 151863125

IUPAC2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCn1c2ccccc2c2cc(NC3=CC(=O)C=CC3=O)ccc21
InChIInChI=1S/C22H20N2O2/c1-2-3-12-24-20-7-5-4-6-17(20)18-13-15(8-10-21(18)24)23-19-14-16(25)9-11-22(19)26/h4-11,13-14,23H,2-3,12H2,1H3
InChIKeySLCVNDQWDOCZOO-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.60
Rot. Bonds5

About 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione

2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 151863125) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID151863125
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCn1c2ccccc2c2cc(NC3=CC(=O)C=CC3=O)ccc21
InChIInChI=1S/C22H20N2O2/c1-2-3-12-24-20-7-5-4-6-17(20)18-13-15(8-10-21(18)24)23-19-14-16(25)9-11-22(19)26/h4-11,13-14,23H,2-3,12H2,1H3
InChIKeySLCVNDQWDOCZOO-UHFFFAOYSA-N
XLogP4.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-9-ethylcarbazole
CID 8588
9H-Carbazol-3-amine, 9-ethyl-, hydrochloride (1:1)
CID 62130
3-Acetamido-9-ethylcarbazole
CID 249414
N-(9-Ethyl-9H-carbazol-3-yl)-3-morpholin-4-yl-propionamide
CID 22458813
[[(9-Ethylcarbazol-3-yl)amino]-phosphono-methyl]phosphonic acid
CID 5277469
N-(9-ethyl-9H-carbazol-3-yl)-2-methylpropanamide
CID 1717915
N-(9-ethyl-9H-carbazol-3-yl)-2,2,2-trifluoroacetamide
CID 2226619
(9-Ethyl-9H-carbazol-3-yl)ammonium chloride
CID 22487
C.I. Vat Blue 43
CID 73995
1-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 16072554
(E)-3-(4-aminophenyl)-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)acrylamide
CID 6539890
N-(9-Isobutyl-9H-carbazol-3-yl)-3-pyrrolidin-1-yl-propionamide
CID 44302732

Frequently Asked Questions

What is the IUPAC name of 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione (CID 151863125) is 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione is CCCCn1c2ccccc2c2cc(NC3=CC(=O)C=CC3=O)ccc21.
What is the InChIKey of 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SLCVNDQWDOCZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-2-3-12-24-20-7-5-4-6-17(20)18-13-15(8-10-21(18)24)23-19-14-16(25)9-11-22(19)26/h4-11,13-14,23H,2-3,12H2,1H3.
What are the key properties of 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 344.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-butylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 151863125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).