(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one

C24H32ClN3O2 — CID 122500263

IUPAC(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N[C@H](O)NCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H32ClN3O2/c1-17(2)22(27-24(30)26-16-18-6-4-3-5-7-18)23(29)28-14-12-20(13-15-28)19-8-10-21(25)11-9-19/h3-11,17,20,22,24,26-27,30H,12-16H2,1-2H3/t22-,24-/m1/s1
InChIKeyMTLRUOANESCNGZ-ISKFKSNPSA-N
MW429.99 g/mol
LogP3.73
Rot. Bonds8

About (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one

(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 122500263) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID122500263
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N[C@H](O)NCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H32ClN3O2/c1-17(2)22(27-24(30)26-16-18-6-4-3-5-7-18)23(29)28-14-12-20(13-15-28)19-8-10-21(25)11-9-19/h3-11,17,20,22,24,26-27,30H,12-16H2,1-2H3/t22-,24-/m1/s1
InChIKeyMTLRUOANESCNGZ-ISKFKSNPSA-N
XLogP3.73
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[[(R)-(2-ethylphenyl)-hydroxymethyl]amino]-3-methylbutan-1-one
CID 122500287
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
CID 67300127
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
CID 163737853
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one (CID 122500263) is (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](N[C@H](O)NCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is MTLRUOANESCNGZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-17(2)22(27-24(30)26-16-18-6-4-3-5-7-18)23(29)28-14-12-20(13-15-28)19-8-10-21(25)11-9-19/h3-11,17,20,22,24,26-27,30H,12-16H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one?
(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 429.99 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 122500263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).