N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine

C24H37ClN2O — CID 57148728

IUPACN-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(N2CCOCC2)C(C)C1
InChIInChI=1S/C24H37ClN2O/c1-4-6-14-27(13-5-2)24(21-7-9-22(25)10-8-21)12-11-23(20(3)19-24)26-15-17-28-18-16-26/h4,6-10,20,23H,5,11-19H2,1-3H3
InChIKeyFIGPWBOGFWYFTI-UHFFFAOYSA-N
MW405.03 g/mol
LogP5.34
Rot. Bonds7

About N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine

N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine (PubChem CID 57148728) has the molecular formula C24H37ClN2O and a molecular weight of 405.03 g/mol. Its IUPAC name is N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound NameN-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine
PubChem CID57148728
Molecular FormulaC24H37ClN2O
Molecular Weight405.03 g/mol
Exact Mass404.26
IUPAC NameN-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(N2CCOCC2)C(C)C1
InChIInChI=1S/C24H37ClN2O/c1-4-6-14-27(13-5-2)24(21-7-9-22(25)10-8-21)12-11-23(20(3)19-24)26-15-17-28-18-16-26/h4,6-10,20,23H,5,11-19H2,1-3H3
InChIKeyFIGPWBOGFWYFTI-UHFFFAOYSA-N
XLogP5.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.03
LogP ≤ 55.34
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-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine?
The IUPAC name of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine (CID 57148728) is N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine.
What is the SMILES notation for N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine?
The canonical SMILES for N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine is CC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(N2CCOCC2)C(C)C1.
What is the InChIKey of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine?
The InChIKey is FIGPWBOGFWYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O/c1-4-6-14-27(13-5-2)24(21-7-9-22(25)10-8-21)12-11-23(20(3)19-24)26-15-17-28-18-16-26/h4,6-10,20,23H,5,11-19H2,1-3H3.
What are the key properties of N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine?
N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine has a molecular weight of 405.03 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-1-(4-chlorophenyl)-3-methyl-4-morpholin-4-yl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 57148728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).