(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate

C19H28N2O5 — CID 123601824

IUPAC(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate
SMILESCOc1cc(COC(=O)N[C@H]2CCC=CCC[C@@H]2N)cc(OC)c1OC
InChIInChI=1S/C19H28N2O5/c1-23-16-10-13(11-17(24-2)18(16)25-3)12-26-19(22)21-15-9-7-5-4-6-8-14(15)20/h4-5,10-11,14-15H,6-9,12,20H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyMXLMRIWYDJDTGU-GJZGRUSLSA-N
MW364.44 g/mol
LogP2.76
Rot. Bonds6

About (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate

(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate (PubChem CID 123601824) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate
PubChem CID123601824
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate
SMILESCOc1cc(COC(=O)N[C@H]2CCC=CCC[C@@H]2N)cc(OC)c1OC
InChIInChI=1S/C19H28N2O5/c1-23-16-10-13(11-17(24-2)18(16)25-3)12-26-19(22)21-15-9-7-5-4-6-8-14(15)20/h4-5,10-11,14-15H,6-9,12,20H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyMXLMRIWYDJDTGU-GJZGRUSLSA-N
XLogP2.76
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate
CID 123576857
N-[(1S)-cyclohex-3-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 124607013
(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 25396191
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
N-(2-aminocyclohexyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61037756
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
CID 140666594
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 119610035
2-amino-3-(3,4,5-trimethoxyphenyl)propanamide
CID 116850909
N-[(3S,4R)-3-methoxyoxan-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 91761693
4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62312789
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate (CID 123601824) is (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate is COc1cc(COC(=O)N[C@H]2CCC=CCC[C@@H]2N)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
The InChIKey is MXLMRIWYDJDTGU-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-23-16-10-13(11-17(24-2)18(16)25-3)12-26-19(22)21-15-9-7-5-4-6-8-14(15)20/h4-5,10-11,14-15H,6-9,12,20H2,1-3H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate?
(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate has a molecular weight of 364.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate is sourced from PubChem (CID 123601824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).