benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate

C23H26N2O3 — CID 170463505

IUPACbenzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(C2(O)CCNCC2)cc1)OCc1ccccc1
InChIInChI=1S/C23H26N2O3/c26-22(28-18-20-7-2-1-3-8-20)25-15-5-4-6-19-9-11-21(12-10-19)23(27)13-16-24-17-14-23/h1-3,7-12,24,27H,5,13-18H2,(H,25,26)
InChIKeyGEMWGJJCNLPYAR-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.93
Rot. Bonds5

About benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463505) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate
PubChem CID170463505
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namebenzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(C2(O)CCNCC2)cc1)OCc1ccccc1
InChIInChI=1S/C23H26N2O3/c26-22(28-18-20-7-2-1-3-8-20)25-15-5-4-6-19-9-11-21(12-10-19)23(27)13-16-24-17-14-23/h1-3,7-12,24,27H,5,13-18H2,(H,25,26)
InChIKeyGEMWGJJCNLPYAR-UHFFFAOYSA-N
XLogP2.93
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[[(4R)-4-hydroxyazepan-4-yl]methyl]carbamate
CID 125117285
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709
benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
CID 170463271
benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate
CID 170463350

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate (CID 170463505) is benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(C2(O)CCNCC2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate?
The InChIKey is GEMWGJJCNLPYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(28-18-20-7-2-1-3-8-20)25-15-5-4-6-19-9-11-21(12-10-19)23(27)13-16-24-17-14-23/h1-3,7-12,24,27H,5,13-18H2,(H,25,26).
What are the key properties of benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).