benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate

C22H25NO3 — CID 102590654

IUPACbenzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate
SMILESC#CCC(CCc1ccccc1)N(COC)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-3-10-21(16-15-19-11-6-4-7-12-19)23(18-25-2)22(24)26-17-20-13-8-5-9-14-20/h1,4-9,11-14,21H,10,15-18H2,2H3
InChIKeyBHCUWTDMDZPVMQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.25
Rot. Bonds9

About benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate

benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate (PubChem CID 102590654) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate
PubChem CID102590654
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namebenzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate
SMILESC#CCC(CCc1ccccc1)N(COC)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-3-10-21(16-15-19-11-6-4-7-12-19)23(18-25-2)22(24)26-17-20-13-8-5-9-14-20/h1,4-9,11-14,21H,10,15-18H2,2H3
InChIKeyBHCUWTDMDZPVMQ-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-N-prop-2-ynylcarbamate
CID 14279740
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
CID 11772011
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
benzyl N-methyl-N-prop-2-ynoxycarbamate
CID 90159328
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
benzyl acetate;(2S)-2-methylpent-4-ynoic acid
CID 123800812
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate?
The IUPAC name of benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate (CID 102590654) is benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate.
What is the SMILES notation for benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate?
The canonical SMILES for benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate is C#CCC(CCc1ccccc1)N(COC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate?
The InChIKey is BHCUWTDMDZPVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-10-21(16-15-19-11-6-4-7-12-19)23(18-25-2)22(24)26-17-20-13-8-5-9-14-20/h1,4-9,11-14,21H,10,15-18H2,2H3.
What are the key properties of benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate?
benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate has a molecular weight of 351.45 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate is sourced from PubChem (CID 102590654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).