N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine

C21H40ClN3 — CID 58457367

IUPACN'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine
SMILESCC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NCCCN
InChIInChI=1S/C21H40ClN3/c1-16(2)20(24-12-5-11-23)14-25-13-10-19(21(3,4)15-25)17-6-8-18(22)9-7-17/h6,8,16-20,24H,5,7,9-15,23H2,1-4H3/t17?,18?,19-,20+/m1/s1
InChIKeyYXNQVOGAGCAZDG-TUNPWDSISA-N
MW370.03 g/mol
LogP3.87
Rot. Bonds8

About N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine

N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine (PubChem CID 58457367) has the molecular formula C21H40ClN3 and a molecular weight of 370.03 g/mol. Its IUPAC name is N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine
PubChem CID58457367
Molecular FormulaC21H40ClN3
Molecular Weight370.03 g/mol
Exact Mass369.29
IUPAC NameN'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine
SMILESCC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NCCCN
InChIInChI=1S/C21H40ClN3/c1-16(2)20(24-12-5-11-23)14-25-13-10-19(21(3,4)15-25)17-6-8-18(22)9-7-17/h6,8,16-20,24H,5,7,9-15,23H2,1-4H3/t17?,18?,19-,20+/m1/s1
InChIKeyYXNQVOGAGCAZDG-TUNPWDSISA-N
XLogP3.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.03
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine (CID 58457367) is N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NCCCN.
What is the InChIKey of N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine?
The InChIKey is YXNQVOGAGCAZDG-TUNPWDSISA-N. The full InChI is InChI=1S/C21H40ClN3/c1-16(2)20(24-12-5-11-23)14-25-13-10-19(21(3,4)15-25)17-6-8-18(22)9-7-17/h6,8,16-20,24H,5,7,9-15,23H2,1-4H3/t17?,18?,19-,20+/m1/s1.
What are the key properties of N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine?
N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine has a molecular weight of 370.03 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 58457367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).