4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide

C15H18N2O3 — CID 77109915

IUPAC4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(C=CC(=O)NCC2CC(O)C2)cc1
InChIInChI=1S/C15H18N2O3/c16-15(20)12-4-1-10(2-5-12)3-6-14(19)17-9-11-7-13(18)8-11/h1-6,11,13,18H,7-9H2,(H2,16,20)(H,17,19)
InChIKeyHXGBYOYYMFUPQO-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.69
Rot. Bonds5

About 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide

4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 77109915) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID77109915
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(C=CC(=O)NCC2CC(O)C2)cc1
InChIInChI=1S/C15H18N2O3/c16-15(20)12-4-1-10(2-5-12)3-6-14(19)17-9-11-7-13(18)8-11/h1-6,11,13,18H,7-9H2,(H2,16,20)(H,17,19)
InChIKeyHXGBYOYYMFUPQO-UHFFFAOYSA-N
XLogP0.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 103280113
3-(3-fluorophenyl)-N-[(3-hydroxycyclobutyl)methyl]prop-2-enamide
CID 77111150
4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
CID 115672232
N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111460408
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344107
4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447
4-[(E)-3-oxo-3-[(3-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 75423907
4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
CID 58248643
4-[3-oxo-3-[(3-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 91943068
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
CID 61000886

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide (CID 77109915) is 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide is NC(=O)c1ccc(C=CC(=O)NCC2CC(O)C2)cc1.
What is the InChIKey of 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is HXGBYOYYMFUPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-15(20)12-4-1-10(2-5-12)3-6-14(19)17-9-11-7-13(18)8-11/h1-6,11,13,18H,7-9H2,(H2,16,20)(H,17,19).
What are the key properties of 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide?
4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 274.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 77109915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).