benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate

C22H25NO4 — CID 10808981

IUPACbenzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate
SMILESCOCOCC#CC(CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-25-18-26-16-8-13-21(15-14-19-9-4-2-5-10-19)23-22(24)27-17-20-11-6-3-7-12-20/h2-7,9-12,21H,14-18H2,1H3,(H,23,24)
InChIKeyITCDLUYYUDPUGS-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.54
Rot. Bonds9

About benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate

benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate (PubChem CID 10808981) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate
PubChem CID10808981
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namebenzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate
SMILESCOCOCC#CC(CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-25-18-26-16-8-13-21(15-14-19-9-4-2-5-10-19)23-22(24)27-17-20-11-6-3-7-12-20/h2-7,9-12,21H,14-18H2,1H3,(H,23,24)
InChIKeyITCDLUYYUDPUGS-UHFFFAOYSA-N
XLogP3.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
benzyl N-[(2S)-2-amino-3-(methoxymethoxy)propanoyl]carbamate
CID 18643839
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
benzyl N-(methoxymethoxymethylcarbamoyl)carbamate
CID 69094371
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064297
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate?
The IUPAC name of benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate (CID 10808981) is benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate.
What is the SMILES notation for benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate?
The canonical SMILES for benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate is COCOCC#CC(CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate?
The InChIKey is ITCDLUYYUDPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-18-26-16-8-13-21(15-14-19-9-4-2-5-10-19)23-22(24)27-17-20-11-6-3-7-12-20/h2-7,9-12,21H,14-18H2,1H3,(H,23,24).
What are the key properties of benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate?
benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate has a molecular weight of 367.45 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate is sourced from PubChem (CID 10808981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).