3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide

C23H31N5O4 — CID 91416291

IUPAC3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c(N(O)O)c3)cc2)C1
InChIInChI=1S/C23H31N5O4/c1-25(2)20-9-10-27(16-20)19-6-4-18(5-7-19)24-23(29)17-3-8-21(22(15-17)28(30)31)26-11-13-32-14-12-26/h3-8,15,20,30-31H,9-14,16H2,1-2H3,(H,24,29)
InChIKeySATDHEBENIQCFU-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.50
Rot. Bonds6

About 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide

3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide (PubChem CID 91416291) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
PubChem CID91416291
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c(N(O)O)c3)cc2)C1
InChIInChI=1S/C23H31N5O4/c1-25(2)20-9-10-27(16-20)19-6-4-18(5-7-19)24-23(29)17-3-8-21(22(15-17)28(30)31)26-11-13-32-14-12-26/h3-8,15,20,30-31H,9-14,16H2,1-2H3,(H,24,29)
InChIKeySATDHEBENIQCFU-UHFFFAOYSA-N
XLogP2.50
TPSA91.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
CID 58867681
N,N-dimethyl-4-[(4-morpholin-4-ylbenzoyl)amino]benzamide
CID 70703870
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 142931733
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
CID 58866718
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide (CID 91416291) is 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide is CN(C)C1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c(N(O)O)c3)cc2)C1.
What is the InChIKey of 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide?
The InChIKey is SATDHEBENIQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-25(2)20-9-10-27(16-20)19-6-4-18(5-7-19)24-23(29)17-3-8-21(22(15-17)28(30)31)26-11-13-32-14-12-26/h3-8,15,20,30-31H,9-14,16H2,1-2H3,(H,24,29).
What are the key properties of 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide?
3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 91416291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).