[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate

C24H37N3O5 — CID 146310480

IUPAC[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate
SMILESCOc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)N1CCOCC1CN
InChIInChI=1S/C24H37N3O5/c1-18(2)8-6-4-5-7-9-23(28)26-16-19-10-11-21(22(14-19)30-3)32-24(29)27-12-13-31-17-20(27)15-25/h6,8,10-11,14,18,20H,4-5,7,9,12-13,15-17,25H2,1-3H3,(H,26,28)
InChIKeyPEZJGKKJRNASBK-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.24
Rot. Bonds11

About [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate

[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate (PubChem CID 146310480) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate
PubChem CID146310480
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate
SMILESCOc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)N1CCOCC1CN
InChIInChI=1S/C24H37N3O5/c1-18(2)8-6-4-5-7-9-23(28)26-16-19-10-11-21(22(14-19)30-3)32-24(29)27-12-13-31-17-20(27)15-25/h6,8,10-11,14,18,20H,4-5,7,9,12-13,15-17,25H2,1-3H3,(H,26,28)
InChIKeyPEZJGKKJRNASBK-UHFFFAOYSA-N
XLogP3.24
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-propylpiperazine-1,4-dicarboxylate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-acetyl-2-propylpiperazine-1-carboxylate
CID 158334884
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate
CID 153317702
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate;bis([2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(aminomethyl)piperidine-1-carboxylate);[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(aminomethyl)pyrrolidine-1-carboxylate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-(3-aminopropyl)-N-methylcarbamate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N,N-bis(2-aminoethyl)carbamate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-butyl-N-methylcarbamate
CID 161491475
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
CID 176628741
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(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] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate?
The IUPAC name of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate (CID 146310480) is [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate?
The canonical SMILES for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate is COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)N1CCOCC1CN.
What is the InChIKey of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate?
The InChIKey is PEZJGKKJRNASBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-18(2)8-6-4-5-7-9-23(28)26-16-19-10-11-21(22(14-19)30-3)32-24(29)27-12-13-31-17-20(27)15-25/h6,8,10-11,14,18,20H,4-5,7,9,12-13,15-17,25H2,1-3H3,(H,26,28).
What are the key properties of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate?
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate is sourced from PubChem (CID 146310480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).