[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

C21H28ClN3O2 — CID 119661509

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(OCCCN)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O2/c1-15-14-20(16(2)25(15)18-6-4-17(22)5-7-18)21(26)24-11-8-19(9-12-24)27-13-3-10-23/h4-7,14,19H,3,8-13,23H2,1-2H3
InChIKeyVRBMAHCDOVDUTK-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.72
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 119661509) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID119661509
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(OCCCN)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O2/c1-15-14-20(16(2)25(15)18-6-4-17(22)5-7-18)21(26)24-11-8-19(9-12-24)27-13-3-10-23/h4-7,14,19H,3,8-13,23H2,1-2H3
InChIKeyVRBMAHCDOVDUTK-UHFFFAOYSA-N
XLogP3.72
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098277
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119664331
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 47068222
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
CID 119662673
[4-(3-aminopropoxy)piperidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 79736339
[4-(3-aminopropoxy)piperidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677184
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride
CID 119662657
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(4-chlorophenyl)-3-pyridinyl]methanone
CID 119663953

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 119661509) is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCC(OCCCN)CC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is VRBMAHCDOVDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-15-14-20(16(2)25(15)18-6-4-17(22)5-7-18)21(26)24-11-8-19(9-12-24)27-13-3-10-23/h4-7,14,19H,3,8-13,23H2,1-2H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 389.93 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 119661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).