3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine

C27H48ClN3 — CID 58457398

IUPAC3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)CC1)NCC1CCCC(NCC2CC2)C1
InChIInChI=1S/C27H48ClN3/c1-20(2)27(30-18-22-4-3-5-26(16-22)29-17-21-6-7-21)19-31-14-12-24(13-15-31)23-8-10-25(28)11-9-23/h8,20-22,24-27,29-30H,3-7,9-19H2,1-2H3/t22?,25?,26?,27-/m0/s1
InChIKeyHIXVNFBGFMIYRV-FEZNKAMESA-N
MW450.16 g/mol
LogP5.59
Rot. Bonds10

About 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine

3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine (PubChem CID 58457398) has the molecular formula C27H48ClN3 and a molecular weight of 450.16 g/mol. Its IUPAC name is 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine
PubChem CID58457398
Molecular FormulaC27H48ClN3
Molecular Weight450.16 g/mol
Exact Mass449.35
IUPAC Name3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)CC1)NCC1CCCC(NCC2CC2)C1
InChIInChI=1S/C27H48ClN3/c1-20(2)27(30-18-22-4-3-5-26(16-22)29-17-21-6-7-21)19-31-14-12-24(13-15-31)23-8-10-25(28)11-9-23/h8,20-22,24-27,29-30H,3-7,9-19H2,1-2H3/t22?,25?,26?,27-/m0/s1
InChIKeyHIXVNFBGFMIYRV-FEZNKAMESA-N
XLogP5.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.16
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine?
The IUPAC name of 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine (CID 58457398) is 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine?
The canonical SMILES for 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)CC1)NCC1CCCC(NCC2CC2)C1.
What is the InChIKey of 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine?
The InChIKey is HIXVNFBGFMIYRV-FEZNKAMESA-N. The full InChI is InChI=1S/C27H48ClN3/c1-20(2)27(30-18-22-4-3-5-26(16-22)29-17-21-6-7-21)19-31-14-12-24(13-15-31)23-8-10-25(28)11-9-23/h8,20-22,24-27,29-30H,3-7,9-19H2,1-2H3/t22?,25?,26?,27-/m0/s1.
What are the key properties of 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine?
3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine has a molecular weight of 450.16 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 58457398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).