(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine

C25H38Cl2N2 — CID 58457889

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine
SMILESCCC[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCC1C=CC(Cl)=CC1
InChIInChI=1S/C25H38Cl2N2/c1-4-5-23(28-16-19-6-10-21(26)11-7-19)17-29-15-14-24(25(2,3)18-29)20-8-12-22(27)13-9-20/h6,8,10-13,19-20,23-24,28H,4-5,7,9,14-18H2,1-3H3/t19?,20?,23-,24?/m1/s1
InChIKeyJPCLWJPQEISLMC-ZESHAFNJSA-N
MW437.50 g/mol
LogP6.49
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine (PubChem CID 58457889) has the molecular formula C25H38Cl2N2 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine
PubChem CID58457889
Molecular FormulaC25H38Cl2N2
Molecular Weight437.50 g/mol
Exact Mass436.24
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine
SMILESCCC[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCC1C=CC(Cl)=CC1
InChIInChI=1S/C25H38Cl2N2/c1-4-5-23(28-16-19-6-10-21(26)11-7-19)17-29-15-14-24(25(2,3)18-29)20-8-12-22(27)13-9-20/h6,8,10-13,19-20,23-24,28H,4-5,7,9,14-18H2,1-3H3/t19?,20?,23-,24?/m1/s1
InChIKeyJPCLWJPQEISLMC-ZESHAFNJSA-N
XLogP6.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine (CID 58457889) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine is CCC[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCC1C=CC(Cl)=CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine?
The InChIKey is JPCLWJPQEISLMC-ZESHAFNJSA-N. The full InChI is InChI=1S/C25H38Cl2N2/c1-4-5-23(28-16-19-6-10-21(26)11-7-19)17-29-15-14-24(25(2,3)18-29)20-8-12-22(27)13-9-20/h6,8,10-13,19-20,23-24,28H,4-5,7,9,14-18H2,1-3H3/t19?,20?,23-,24?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine has a molecular weight of 437.50 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]pentan-2-amine is sourced from PubChem (CID 58457889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).