2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide

C21H23N3O3 — CID 142678121

IUPAC2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)cc1Cc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C21H23N3O3/c22-21(26)19-9-8-18(24-11-1-2-12-24)14-17(19)13-16-5-3-15(4-6-16)7-10-20(25)23-27/h3-10,14,27H,1-2,11-13H2,(H2,22,26)(H,23,25)
InChIKeyBTLIZKBKQACBCT-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.50
Rot. Bonds6

About 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide

2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 142678121) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID142678121
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)cc1Cc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C21H23N3O3/c22-21(26)19-9-8-18(24-11-1-2-12-24)14-17(19)13-16-5-3-15(4-6-16)7-10-20(25)23-27/h3-10,14,27H,1-2,11-13H2,(H2,22,26)(H,23,25)
InChIKeyBTLIZKBKQACBCT-UHFFFAOYSA-N
XLogP2.50
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
CID 142678118
(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide
CID 9161760
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708
(E)-N-hydroxy-3-[4-[[6-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 158843175
(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224931
2-amino-5-(azepan-1-yl)benzamide
CID 61313055
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]phenyl]prop-2-enamide
CID 25206524
(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one
CID 25266481
(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 101387457

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide (CID 142678121) is 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCC2)cc1Cc1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is BTLIZKBKQACBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-21(26)19-9-8-18(24-11-1-2-12-24)14-17(19)13-16-5-3-15(4-6-16)7-10-20(25)23-27/h3-10,14,27H,1-2,11-13H2,(H2,22,26)(H,23,25).
What are the key properties of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide?
2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 365.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 142678121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).