N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine

C24H36N2O — CID 124966819

IUPACN-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
SMILESCCN1Cc2ccccc2OC2(CCC(N(C)C[C@@H]3CC=CCC3)CC2)C1
InChIInChI=1S/C24H36N2O/c1-3-26-18-21-11-7-8-12-23(21)27-24(19-26)15-13-22(14-16-24)25(2)17-20-9-5-4-6-10-20/h4-5,7-8,11-12,20,22H,3,6,9-10,13-19H2,1-2H3/t20-,22?,24?/m1/s1
InChIKeyIOJHWJJEEJAVOC-CKQIISDPSA-N
MW368.57 g/mol
LogP4.87
Rot. Bonds4

About N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine (PubChem CID 124966819) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
PubChem CID124966819
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
SMILESCCN1Cc2ccccc2OC2(CCC(N(C)C[C@@H]3CC=CCC3)CC2)C1
InChIInChI=1S/C24H36N2O/c1-3-26-18-21-11-7-8-12-23(21)27-24(19-26)15-13-22(14-16-24)25(2)17-20-9-5-4-6-10-20/h4-5,7-8,11-12,20,22H,3,6,9-10,13-19H2,1-2H3/t20-,22?,24?/m1/s1
InChIKeyIOJHWJJEEJAVOC-CKQIISDPSA-N
XLogP4.87
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine (CID 124966819) is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The canonical SMILES for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine is CCN1Cc2ccccc2OC2(CCC(N(C)C[C@@H]3CC=CCC3)CC2)C1.
What is the InChIKey of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
The InChIKey is IOJHWJJEEJAVOC-CKQIISDPSA-N. The full InChI is InChI=1S/C24H36N2O/c1-3-26-18-21-11-7-8-12-23(21)27-24(19-26)15-13-22(14-16-24)25(2)17-20-9-5-4-6-10-20/h4-5,7-8,11-12,20,22H,3,6,9-10,13-19H2,1-2H3/t20-,22?,24?/m1/s1.
What are the key properties of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine?
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine has a molecular weight of 368.57 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethyl-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 124966819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).