[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone

C20H31ClN2O3 — CID 119518487

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(C(C)N)CC2)cc1OCC
InChIInChI=1S/C20H31ClN2O3/c1-4-6-11-26-19-17(21)12-16(13-18(19)25-5-2)20(24)23-9-7-15(8-10-23)14(3)22/h12-15H,4-11,22H2,1-3H3
InChIKeyYULWKLVYCITCBM-UHFFFAOYSA-N
MW382.93 g/mol
LogP4.12
Rot. Bonds8

About [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone (PubChem CID 119518487) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
PubChem CID119518487
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(C(C)N)CC2)cc1OCC
InChIInChI=1S/C20H31ClN2O3/c1-4-6-11-26-19-17(21)12-16(13-18(19)25-5-2)20(24)23-9-7-15(8-10-23)14(3)22/h12-15H,4-11,22H2,1-3H3
InChIKeyYULWKLVYCITCBM-UHFFFAOYSA-N
XLogP4.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119518919
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 60558490
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119662351
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251784

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone (CID 119518487) is [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone is CCCCOc1c(Cl)cc(C(=O)N2CCC(C(C)N)CC2)cc1OCC.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone?
The InChIKey is YULWKLVYCITCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O3/c1-4-6-11-26-19-17(21)12-16(13-18(19)25-5-2)20(24)23-9-7-15(8-10-23)14(3)22/h12-15H,4-11,22H2,1-3H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone has a molecular weight of 382.93 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone is sourced from PubChem (CID 119518487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).