4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate

C21H30N2O6 — CID 59319780

IUPAC4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate
SMILESC=COCCCCOC(=O)Nc1ccc(NC(=O)OCCCCOC=C)c(C)c1
InChIInChI=1S/C21H30N2O6/c1-4-26-12-6-8-14-28-20(24)22-18-10-11-19(17(3)16-18)23-21(25)29-15-9-7-13-27-5-2/h4-5,10-11,16H,1-2,6-9,12-15H2,3H3,(H,22,24)(H,23,25)
InChIKeyBLMSCTGHNRWLQO-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.97
Rot. Bonds14

About 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate

4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate (PubChem CID 59319780) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate
PubChem CID59319780
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate
SMILESC=COCCCCOC(=O)Nc1ccc(NC(=O)OCCCCOC=C)c(C)c1
InChIInChI=1S/C21H30N2O6/c1-4-26-12-6-8-14-28-20(24)22-18-10-11-19(17(3)16-18)23-21(25)29-15-9-7-13-27-5-2/h4-5,10-11,16H,1-2,6-9,12-15H2,3H3,(H,22,24)(H,23,25)
InChIKeyBLMSCTGHNRWLQO-UHFFFAOYSA-N
XLogP4.97
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
N-(3,4-dimethylphenyl)-2-(3-ethenoxypropylamino)acetamide
CID 4963866
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
[2-[[2-methyl-4-[[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] propanoate
CID 138551145
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
N-[4-(4-aminobutanoylamino)-2-methylphenyl]pentanamide
CID 39193527
3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
CID 103970695
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate?
The IUPAC name of 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate (CID 59319780) is 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate is C=COCCCCOC(=O)Nc1ccc(NC(=O)OCCCCOC=C)c(C)c1.
What is the InChIKey of 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate?
The InChIKey is BLMSCTGHNRWLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-4-26-12-6-8-14-28-20(24)22-18-10-11-19(17(3)16-18)23-21(25)29-15-9-7-13-27-5-2/h4-5,10-11,16H,1-2,6-9,12-15H2,3H3,(H,22,24)(H,23,25).
What are the key properties of 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate?
4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate has a molecular weight of 406.48 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 59319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).