[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate

C22H37N3O3 — CID 145089637

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate
SMILESCOc1cc(CNCCCCC/C=C/C(C)C)ccc1OC(=O)N(C)CCN
InChIInChI=1S/C22H37N3O3/c1-18(2)10-8-6-5-7-9-14-24-17-19-11-12-20(21(16-19)27-4)28-22(26)25(3)15-13-23/h8,10-12,16,18,24H,5-7,9,13-15,17,23H2,1-4H3/b10-8+
InChIKeyVWHRTGNMCUZLLF-CSKARUKUSA-N
MW391.56 g/mol
LogP3.95
Rot. Bonds13

About [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate

[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate (PubChem CID 145089637) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate
PubChem CID145089637
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate
SMILESCOc1cc(CNCCCCC/C=C/C(C)C)ccc1OC(=O)N(C)CCN
InChIInChI=1S/C22H37N3O3/c1-18(2)10-8-6-5-7-9-14-24-17-19-11-12-20(21(16-19)27-4)28-22(26)25(3)15-13-23/h8,10-12,16,18,24H,5-7,9,13-15,17,23H2,1-4H3/b10-8+
InChIKeyVWHRTGNMCUZLLF-CSKARUKUSA-N
XLogP3.95
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[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-methylphenyl) N-(2-aminoethyl)-N-methylcarbamate
CID 83824605
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
[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
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
[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]benzoic acid
CID 141159434
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[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
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate (CID 145089637) is [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate is COc1cc(CNCCCCC/C=C/C(C)C)ccc1OC(=O)N(C)CCN.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate?
The InChIKey is VWHRTGNMCUZLLF-CSKARUKUSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-18(2)10-8-6-5-7-9-14-24-17-19-11-12-20(21(16-19)27-4)28-22(26)25(3)15-13-23/h8,10-12,16,18,24H,5-7,9,13-15,17,23H2,1-4H3/b10-8+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate?
[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate has a molecular weight of 391.56 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate is sourced from PubChem (CID 145089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).