[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate

C23H35N3O6 — CID 130381089

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)NCOC(C)C(N)=O
InChIInChI=1S/C23H35N3O6/c1-16(2)9-7-5-6-8-10-21(27)25-14-18-11-12-19(20(13-18)30-4)32-23(29)26-15-31-17(3)22(24)28/h7,9,11-13,16-17H,5-6,8,10,14-15H2,1-4H3,(H2,24,28)(H,25,27)(H,26,29)/b9-7+
InChIKeyJHGYJCDHFUXIIN-VQHVLOKHSA-N
MW449.55 g/mol
LogP3.02
Rot. Bonds14

About [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate (PubChem CID 130381089) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
PubChem CID130381089
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)NCOC(C)C(N)=O
InChIInChI=1S/C23H35N3O6/c1-16(2)9-7-5-6-8-10-21(27)25-14-18-11-12-19(20(13-18)30-4)32-23(29)26-15-31-17(3)22(24)28/h7,9,11-13,16-17H,5-6,8,10,14-15H2,1-4H3,(H2,24,28)(H,25,27)(H,26,29)/b9-7+
InChIKeyJHGYJCDHFUXIIN-VQHVLOKHSA-N
XLogP3.02
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 88979114
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate (CID 130381089) is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)NCOC(C)C(N)=O.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate?
The InChIKey is JHGYJCDHFUXIIN-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-16(2)9-7-5-6-8-10-21(27)25-14-18-11-12-19(20(13-18)30-4)32-23(29)26-15-31-17(3)22(24)28/h7,9,11-13,16-17H,5-6,8,10,14-15H2,1-4H3,(H2,24,28)(H,25,27)(H,26,29)/b9-7+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate?
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 3.02, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate is sourced from PubChem (CID 130381089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).