molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide

C14H18N2O2 — CID 171506747

IUPACmolecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide
SMILESC=CC(=O)N1CC(CNC(=O)c2ccccc2)C1.[H][H]
InChIInChI=1S/C14H16N2O2.H2/c1-2-13(17)16-9-11(10-16)8-15-14(18)12-6-4-3-5-7-12;/h2-7,11H,1,8-10H2,(H,15,18);1H
InChIKeyBXQYKZPTJHBMJN-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.31
Rot. Bonds4

About molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide

molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide (PubChem CID 171506747) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Namemolecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide
PubChem CID171506747
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemolecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide
SMILESC=CC(=O)N1CC(CNC(=O)c2ccccc2)C1.[H][H]
InChIInChI=1S/C14H16N2O2.H2/c1-2-13(17)16-9-11(10-16)8-15-14(18)12-6-4-3-5-7-12;/h2-7,11H,1,8-10H2,(H,15,18);1H
InChIKeyBXQYKZPTJHBMJN-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide
CID 172889330
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098401
ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 178119355
4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
CID 119183635
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide
CID 58874409
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
N-[[1-[(2R)-2-amino-4-(2-fluorophenyl)butanoyl]azetidin-3-yl]methyl]benzamide
CID 140522787
N-[[1-(piperidine-2-carbonyl)piperidin-3-yl]methyl]benzamide
CID 119313467
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
CID 89266752

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide?
The IUPAC name of molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide (CID 171506747) is molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide.
What is the SMILES notation for molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide?
The canonical SMILES for molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide is C=CC(=O)N1CC(CNC(=O)c2ccccc2)C1.[H][H].
What is the InChIKey of molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide?
The InChIKey is BXQYKZPTJHBMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.H2/c1-2-13(17)16-9-11(10-16)8-15-14(18)12-6-4-3-5-7-12;/h2-7,11H,1,8-10H2,(H,15,18);1H.
What are the key properties of molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide?
molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide has a molecular weight of 246.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide is sourced from PubChem (CID 171506747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).