(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine

C27H43ClN2 — CID 58457266

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine
SMILESCC(C)C1C=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)=CC1
InChIInChI=1S/C27H43ClN2/c1-20(2)23-7-5-22(6-8-23)13-16-29-27(21(3)4)19-30-17-14-25(15-18-30)24-9-11-26(28)12-10-24/h5-7,9,11-12,20-21,23-25,27,29H,8,10,13-19H2,1-4H3/t23?,24?,27-/m0/s1
InChIKeyVOKUWQVNOPUMHW-CXTIUDGFSA-N
MW431.11 g/mol
LogP6.56
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine (PubChem CID 58457266) has the molecular formula C27H43ClN2 and a molecular weight of 431.11 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine
PubChem CID58457266
Molecular FormulaC27H43ClN2
Molecular Weight431.11 g/mol
Exact Mass430.31
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine
SMILESCC(C)C1C=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)=CC1
InChIInChI=1S/C27H43ClN2/c1-20(2)23-7-5-22(6-8-23)13-16-29-27(21(3)4)19-30-17-14-25(15-18-30)24-9-11-26(28)12-10-24/h5-7,9,11-12,20-21,23-25,27,29H,8,10,13-19H2,1-4H3/t23?,24?,27-/m0/s1
InChIKeyVOKUWQVNOPUMHW-CXTIUDGFSA-N
XLogP6.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.11
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-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)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine (CID 58457266) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine is CC(C)C1C=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)=CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine?
The InChIKey is VOKUWQVNOPUMHW-CXTIUDGFSA-N. The full InChI is InChI=1S/C27H43ClN2/c1-20(2)23-7-5-22(6-8-23)13-16-29-27(21(3)4)19-30-17-14-25(15-18-30)24-9-11-26(28)12-10-24/h5-7,9,11-12,20-21,23-25,27,29H,8,10,13-19H2,1-4H3/t23?,24?,27-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine has a molecular weight of 431.11 g/mol, XLogP of 6.56, 9 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)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine is sourced from PubChem (CID 58457266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).