methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate

C24H29NO4 — CID 102357282

IUPACmethyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)C1
InChIInChI=1S/C24H29NO4/c1-27-22-11-7-18(8-12-22)16-25(17-19-9-13-23(28-2)14-10-19)21-6-4-5-20(15-21)24(26)29-3/h4,6-14,20-21H,5,15-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyRFHTUVZWPLIEDS-LEWJYISDSA-N
MW395.50 g/mol
LogP4.21
Rot. Bonds8

About methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate (PubChem CID 102357282) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate
PubChem CID102357282
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)C1
InChIInChI=1S/C24H29NO4/c1-27-22-11-7-18(8-12-22)16-25(17-19-9-13-23(28-2)14-10-19)21-6-4-5-20(15-21)24(26)29-3/h4,6-14,20-21H,5,15-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyRFHTUVZWPLIEDS-LEWJYISDSA-N
XLogP4.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
CID 102357278
methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 134872441
N'-acetyl-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetohydrazide
CID 8770707
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
N-(4-chlorophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770105
[3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 87023404
(1R)-N-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]cyclohex-3-ene-1-carboxamide
CID 94822861
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8770322
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 8769999
methyl 4-[[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetyl]amino]benzoate
CID 8770093
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate (CID 102357282) is methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C[C@@H](N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)C1.
What is the InChIKey of methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate?
The InChIKey is RFHTUVZWPLIEDS-LEWJYISDSA-N. The full InChI is InChI=1S/C24H29NO4/c1-27-22-11-7-18(8-12-22)16-25(17-19-9-13-23(28-2)14-10-19)21-6-4-5-20(15-21)24(26)29-3/h4,6-14,20-21H,5,15-17H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-[bis[(4-methoxyphenyl)methyl]amino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102357282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).