(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine

C28H51ClN4O — CID 58457554

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCOCC2)NC1
InChIInChI=1S/C28H51ClN4O/c1-21(2)26(30-17-22-5-10-27(31-18-22)33-13-15-34-16-14-33)19-32-12-11-25(28(3,4)20-32)23-6-8-24(29)9-7-23/h8,21-23,25-27,30-31H,5-7,9-20H2,1-4H3/t22?,23?,25?,26-,27?/m0/s1
InChIKeyBVQQIDFOJOUMNW-DDAVNBEXSA-N
MW495.20 g/mol
LogP4.53
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine (PubChem CID 58457554) has the molecular formula C28H51ClN4O and a molecular weight of 495.20 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine
PubChem CID58457554
Molecular FormulaC28H51ClN4O
Molecular Weight495.20 g/mol
Exact Mass494.38
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCOCC2)NC1
InChIInChI=1S/C28H51ClN4O/c1-21(2)26(30-17-22-5-10-27(31-18-22)33-13-15-34-16-14-33)19-32-12-11-25(28(3,4)20-32)23-6-8-24(29)9-7-23/h8,21-23,25-27,30-31H,5-7,9-20H2,1-4H3/t22?,23?,25?,26-,27?/m0/s1
InChIKeyBVQQIDFOJOUMNW-DDAVNBEXSA-N
XLogP4.53
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine (CID 58457554) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCOCC2)NC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine?
The InChIKey is BVQQIDFOJOUMNW-DDAVNBEXSA-N. The full InChI is InChI=1S/C28H51ClN4O/c1-21(2)26(30-17-22-5-10-27(31-18-22)33-13-15-34-16-14-33)19-32-12-11-25(28(3,4)20-32)23-6-8-24(29)9-7-23/h8,21-23,25-27,30-31H,5-7,9-20H2,1-4H3/t22?,23?,25?,26-,27?/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine has a molecular weight of 495.20 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 58457554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).