(2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

C26H49ClN4 — CID 58457578

IUPAC(2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCN1CCC(CN)CC1
InChIInChI=1S/C26H49ClN4/c1-20(2)25(29-12-16-30-13-9-21(17-28)10-14-30)18-31-15-11-24(26(3,4)19-31)22-5-7-23(27)8-6-22/h7,20-22,24-25,29H,5-6,8-19,28H2,1-4H3/t22?,24?,25-/m0/s1
InChIKeyXORSKJPAPQBUGX-DWJCEPTDSA-N
MW453.16 g/mol
LogP4.54
Rot. Bonds9

About (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

(2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 58457578) has the molecular formula C26H49ClN4 and a molecular weight of 453.16 g/mol. Its IUPAC name is (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
PubChem CID58457578
Molecular FormulaC26H49ClN4
Molecular Weight453.16 g/mol
Exact Mass452.36
IUPAC Name(2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCN1CCC(CN)CC1
InChIInChI=1S/C26H49ClN4/c1-20(2)25(29-12-16-30-13-9-21(17-28)10-14-30)18-31-15-11-24(26(3,4)19-31)22-5-7-23(27)8-6-22/h7,20-22,24-25,29H,5-6,8-19,28H2,1-4H3/t22?,24?,25-/m0/s1
InChIKeyXORSKJPAPQBUGX-DWJCEPTDSA-N
XLogP4.54
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.16
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (CID 58457578) is (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCN1CCC(CN)CC1.
What is the InChIKey of (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The InChIKey is XORSKJPAPQBUGX-DWJCEPTDSA-N. The full InChI is InChI=1S/C26H49ClN4/c1-20(2)25(29-12-16-30-13-9-21(17-28)10-14-30)18-31-15-11-24(26(3,4)19-31)22-5-7-23(27)8-6-22/h7,20-22,24-25,29H,5-6,8-19,28H2,1-4H3/t22?,24?,25-/m0/s1.
What are the key properties of (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
(2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 453.16 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).