N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine

C20H36ClN3 — CID 58457695

IUPACN'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCN
InChIInChI=1S/C20H36ClN3/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16/h5,7-8,15-16,18-19,23H,6,9-14,22H2,1-4H3/t16?,18?,19-/m0/s1
InChIKeyRAFWKGMZYWSXLM-KVZIAJEVSA-N
MW353.98 g/mol
LogP3.61
Rot. Bonds7

About N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine

N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine (PubChem CID 58457695) has the molecular formula C20H36ClN3 and a molecular weight of 353.98 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine
PubChem CID58457695
Molecular FormulaC20H36ClN3
Molecular Weight353.98 g/mol
Exact Mass353.26
IUPAC NameN'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCN
InChIInChI=1S/C20H36ClN3/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16/h5,7-8,15-16,18-19,23H,6,9-14,22H2,1-4H3/t16?,18?,19-/m0/s1
InChIKeyRAFWKGMZYWSXLM-KVZIAJEVSA-N
XLogP3.61
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.98
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine (CID 58457695) is N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCN.
What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine?
The InChIKey is RAFWKGMZYWSXLM-KVZIAJEVSA-N. The full InChI is InChI=1S/C20H36ClN3/c1-15(2)19(23-11-10-22)13-24-12-9-18(20(3,4)14-24)16-5-7-17(21)8-6-16/h5,7-8,15-16,18-19,23H,6,9-14,22H2,1-4H3/t16?,18?,19-/m0/s1.
What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine?
N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine has a molecular weight of 353.98 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 58457695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).