(2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate

C23H53ClN4O4 — CID 159966084

IUPAC(2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate
SMILESC.CC(C)[C@@H](NCCCCN)C(=O)N1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1.N.O.O.O
InChIInChI=1S/C22H40ClN3O.CH4.H3N.3H2O/c1-16(2)20(25-13-6-5-12-24)21(27)26-14-11-19(22(3,4)15-26)17-7-9-18(23)10-8-17;;;;;/h7,16,18-20,25H,5-6,8-15,24H2,1-4H3;1H4;1H3;3*1H2/t18?,19-,20-;;;;;/m1...../s1
InChIKeyFMPADHKXNTZHON-KORQJHPSSA-N
MW485.15 g/mol
LogP2.26
Rot. Bonds8

About (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate

(2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate (PubChem CID 159966084) has the molecular formula C23H53ClN4O4 and a molecular weight of 485.15 g/mol. Its IUPAC name is (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate.

Molecular Properties

Compound Name(2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate
PubChem CID159966084
Molecular FormulaC23H53ClN4O4
Molecular Weight485.15 g/mol
Exact Mass484.38
IUPAC Name(2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate
SMILESC.CC(C)[C@@H](NCCCCN)C(=O)N1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1.N.O.O.O
InChIInChI=1S/C22H40ClN3O.CH4.H3N.3H2O/c1-16(2)20(25-13-6-5-12-24)21(27)26-14-11-19(22(3,4)15-26)17-7-9-18(23)10-8-17;;;;;/h7,16,18-20,25H,5-6,8-15,24H2,1-4H3;1H4;1H3;3*1H2/t18?,19-,20-;;;;;/m1...../s1
InChIKeyFMPADHKXNTZHON-KORQJHPSSA-N
XLogP2.26
TPSA187.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.15
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate?
The IUPAC name of (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate (CID 159966084) is (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate.
What is the SMILES notation for (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate?
The canonical SMILES for (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate is C.CC(C)[C@@H](NCCCCN)C(=O)N1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1.N.O.O.O.
What is the InChIKey of (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate?
The InChIKey is FMPADHKXNTZHON-KORQJHPSSA-N. The full InChI is InChI=1S/C22H40ClN3O.CH4.H3N.3H2O/c1-16(2)20(25-13-6-5-12-24)21(27)26-14-11-19(22(3,4)15-26)17-7-9-18(23)10-8-17;;;;;/h7,16,18-20,25H,5-6,8-15,24H2,1-4H3;1H4;1H3;3*1H2/t18?,19-,20-;;;;;/m1...../s1.
What are the key properties of (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate?
(2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate has a molecular weight of 485.15 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminobutylamino)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one;azane;methane;trihydrate is sourced from PubChem (CID 159966084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).