4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide

C18H23N3O3 — CID 166414273

IUPAC4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide
SMILESC=CC(=O)Nc1cc(C(=O)NC2CC(N3CCCC3)C2)ccc1O
InChIInChI=1S/C18H23N3O3/c1-2-17(23)20-15-9-12(5-6-16(15)22)18(24)19-13-10-14(11-13)21-7-3-4-8-21/h2,5-6,9,13-14,22H,1,3-4,7-8,10-11H2,(H,19,24)(H,20,23)
InChIKeyDBVQKSYETRAPPT-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.87
Rot. Bonds5

About 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide

4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide (PubChem CID 166414273) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide
PubChem CID166414273
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide
SMILESC=CC(=O)Nc1cc(C(=O)NC2CC(N3CCCC3)C2)ccc1O
InChIInChI=1S/C18H23N3O3/c1-2-17(23)20-15-9-12(5-6-16(15)22)18(24)19-13-10-14(11-13)21-7-3-4-8-21/h2,5-6,9,13-14,22H,1,3-4,7-8,10-11H2,(H,19,24)(H,20,23)
InChIKeyDBVQKSYETRAPPT-UHFFFAOYSA-N
XLogP1.87
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]benzoic acid
CID 167891040
4-anilino-N-cyclopropyl-3-(prop-2-enoylamino)benzamide
CID 168801031
N-[2-hydroxy-5-[4-[(1R)-1-hydroxyethyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 167903423
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
CID 167762172
3-(5-aminotetrazol-1-yl)-N-(3-piperidin-1-ylcyclobutyl)benzamide
CID 146103263
N-cyclopentyl-3,4-dihydroxybenzamide
CID 113199189
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
CID 107033170
3-methyl-N-[3-(prop-2-enoylamino)cyclobutyl]-1H-indole-6-carboxamide
CID 172888790
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
4-hydroxy-3-(prop-2-enoylamino)-N-[4-(trifluoromethyl)-1H-indazol-6-yl]benzamide
CID 167795076
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide?
The IUPAC name of 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide (CID 166414273) is 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide.
What is the SMILES notation for 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide?
The canonical SMILES for 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide is C=CC(=O)Nc1cc(C(=O)NC2CC(N3CCCC3)C2)ccc1O.
What is the InChIKey of 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide?
The InChIKey is DBVQKSYETRAPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-17(23)20-15-9-12(5-6-16(15)22)18(24)19-13-10-14(11-13)21-7-3-4-8-21/h2,5-6,9,13-14,22H,1,3-4,7-8,10-11H2,(H,19,24)(H,20,23).
What are the key properties of 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide?
4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide has a molecular weight of 329.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(prop-2-enoylamino)-N-(3-pyrrolidin-1-ylcyclobutyl)benzamide is sourced from PubChem (CID 166414273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).