[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone

C20H31ClN2O4 — CID 119664059

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(OCCCN)CC2)cc1OC
InChIInChI=1S/C20H31ClN2O4/c1-3-4-11-27-19-17(21)13-15(14-18(19)25-2)20(24)23-9-6-16(7-10-23)26-12-5-8-22/h13-14,16H,3-12,22H2,1-2H3
InChIKeyFFVHAMLHINPQSR-UHFFFAOYSA-N
MW398.93 g/mol
LogP3.50
Rot. Bonds10

About [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone (PubChem CID 119664059) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
PubChem CID119664059
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(OCCCN)CC2)cc1OC
InChIInChI=1S/C20H31ClN2O4/c1-3-4-11-27-19-17(21)13-15(14-18(19)25-2)20(24)23-9-6-16(7-10-23)26-12-5-8-22/h13-14,16H,3-12,22H2,1-2H3
InChIKeyFFVHAMLHINPQSR-UHFFFAOYSA-N
XLogP3.50
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119662351
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
2-[2-chloro-6-methoxy-4-(4-propoxyazepane-1-carbonyl)phenoxy]acetamide
CID 119125753
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119227
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 120815276
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone (CID 119664059) is [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone is CCCCOc1c(Cl)cc(C(=O)N2CCC(OCCCN)CC2)cc1OC.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone?
The InChIKey is FFVHAMLHINPQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O4/c1-3-4-11-27-19-17(21)13-15(14-18(19)25-2)20(24)23-9-6-16(7-10-23)26-12-5-8-22/h13-14,16H,3-12,22H2,1-2H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone has a molecular weight of 398.93 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone is sourced from PubChem (CID 119664059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).