[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

C19H28ClN3O — CID 90204308

IUPAC[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(N)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C19H28ClN3O/c1-13-11-22(12-16-9-17(20)10-18(21)14(16)2)7-8-23(13)19(24)15-5-3-4-6-15/h9-10,13,15H,3-8,11-12,21H2,1-2H3/t13-/m0/s1
InChIKeySOOHVEZAXYVGEZ-ZDUSSCGKSA-N
MW349.91 g/mol
LogP3.45
Rot. Bonds3

About [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 90204308) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID90204308
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(N)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C19H28ClN3O/c1-13-11-22(12-16-9-17(20)10-18(21)14(16)2)7-8-23(13)19(24)15-5-3-4-6-15/h9-10,13,15H,3-8,11-12,21H2,1-2H3/t13-/m0/s1
InChIKeySOOHVEZAXYVGEZ-ZDUSSCGKSA-N
XLogP3.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (CID 90204308) is [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is Cc1c(N)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is SOOHVEZAXYVGEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28ClN3O/c1-13-11-22(12-16-9-17(20)10-18(21)14(16)2)7-8-23(13)19(24)15-5-3-4-6-15/h9-10,13,15H,3-8,11-12,21H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 349.91 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 90204308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).