N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide

C23H26N2O3 — CID 166407336

IUPACN-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCCC(CO)(Cc3ccccc3)C2)c1
InChIInChI=1S/C23H26N2O3/c1-2-21(27)24-20-11-6-10-19(14-20)22(28)25-13-7-12-23(16-25,17-26)15-18-8-4-3-5-9-18/h2-6,8-11,14,26H,1,7,12-13,15-17H2,(H,24,27)
InChIKeyUYVHKABFVMQMQM-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.27
Rot. Bonds6

About N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166407336) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166407336
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC NameN-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCCC(CO)(Cc3ccccc3)C2)c1
InChIInChI=1S/C23H26N2O3/c1-2-21(27)24-20-11-6-10-19(14-20)22(28)25-13-7-12-23(16-25,17-26)15-18-8-4-3-5-9-18/h2-6,8-11,14,26H,1,7,12-13,15-17H2,(H,24,27)
InChIKeyUYVHKABFVMQMQM-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 25369962
N-[3-(2,2-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166410813
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
N-[3-(6,6-difluoro-2-oxa-9-azaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166408503
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
3-benzyl-N-(2,5-dimethylpyrazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 139004459
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95202361
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 95209404
N-[3-(2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carbonyl)phenyl]prop-2-enamide
CID 166410535

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 166407336) is N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCCC(CO)(Cc3ccccc3)C2)c1.
What is the InChIKey of N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UYVHKABFVMQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-21(27)24-20-11-6-10-19(14-20)22(28)25-13-7-12-23(16-25,17-26)15-18-8-4-3-5-9-18/h2-6,8-11,14,26H,1,7,12-13,15-17H2,(H,24,27).
What are the key properties of N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166407336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).