2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione

C22H21N3O3 — CID 5339647

IUPAC2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESC/C(=N/O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-14(24-28)15-8-10-16(11-9-15)23-19-20(25-12-4-5-13-25)22(27)18-7-3-2-6-17(18)21(19)26/h2-3,6-11,23,28H,4-5,12-13H2,1H3/b24-14-
InChIKeyQNNSRANOCTVEGC-OYKKKHCWSA-N
MW375.43 g/mol
LogP3.68
Rot. Bonds4

About 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione

2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 5339647) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID5339647
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESC/C(=N/O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-14(24-28)15-8-10-16(11-9-15)23-19-20(25-12-4-5-13-25)22(27)18-7-3-2-6-17(18)21(19)26/h2-3,6-11,23,28H,4-5,12-13H2,1H3/b24-14-
InChIKeyQNNSRANOCTVEGC-OYKKKHCWSA-N
XLogP3.68
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 5380098
2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 635448
1-[4-[(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)amino]phenyl]-1-(2-methoxyethyl)urea
CID 70033512
N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)sulfamoyl]phenyl]acetamide
CID 3594745
methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate
CID 4245334
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
CID 46500627
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]piperidine-1-carboxamide
CID 79155365

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 5339647) is 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione is C/C(=N/O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is QNNSRANOCTVEGC-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(24-28)15-8-10-16(11-9-15)23-19-20(25-12-4-5-13-25)22(27)18-7-3-2-6-17(18)21(19)26/h2-3,6-11,23,28H,4-5,12-13H2,1H3/b24-14-.
What are the key properties of 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 375.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 5339647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).