tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate

C19H29NO5 — CID 88898761

IUPACtert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
SMILESCOc1ccc(CN(CCCCC=O)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20(11-7-6-8-12-21)14-15-9-10-16(23-4)13-17(15)24-5/h9-10,12-13H,6-8,11,14H2,1-5H3
InChIKeyGHPCZLKKUULXNV-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate (PubChem CID 88898761) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
PubChem CID88898761
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
SMILESCOc1ccc(CN(CCCCC=O)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20(11-7-6-8-12-21)14-15-9-10-16(23-4)13-17(15)24-5/h9-10,12-13H,6-8,11,14H2,1-5H3
InChIKeyGHPCZLKKUULXNV-UHFFFAOYSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577011
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
CID 69423559
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[(5-methoxy-2-methylphenyl)methyl]-N-(2,2,4,4-tetramethyl-3-oxopentyl)carbamate
CID 53360611
tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
CID 171066011
methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135383578
(E)-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 11844639
tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate
CID 87738058
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 66828012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate?
The IUPAC name of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate (CID 88898761) is tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate?
The canonical SMILES for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate is COc1ccc(CN(CCCCC=O)C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate?
The InChIKey is GHPCZLKKUULXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-19(2,3)25-18(22)20(11-7-6-8-12-21)14-15-9-10-16(23-4)13-17(15)24-5/h9-10,12-13H,6-8,11,14H2,1-5H3.
What are the key properties of tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate?
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate has a molecular weight of 351.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate is sourced from PubChem (CID 88898761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).