1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone

C30H39N3O2 — CID 139906822

IUPAC1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCc2ccc(O)cc2)CC1
InChIInChI=1S/C30H39N3O2/c34-28-12-10-24(11-13-28)14-19-31-17-3-4-18-32-23-25-15-20-33(21-16-25)30(35)22-27-8-5-7-26-6-1-2-9-29(26)27/h1-2,5-13,25,31-32,34H,3-4,14-23H2
InChIKeyQHKWPEITNIWLEK-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.53
Rot. Bonds12

About 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone

1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 139906822) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
PubChem CID139906822
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Name1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCc2ccc(O)cc2)CC1
InChIInChI=1S/C30H39N3O2/c34-28-12-10-24(11-13-28)14-19-31-17-3-4-18-32-23-25-15-20-33(21-16-25)30(35)22-27-8-5-7-26-6-1-2-9-29(26)27/h1-2,5-13,25,31-32,34H,3-4,14-23H2
InChIKeyQHKWPEITNIWLEK-UHFFFAOYSA-N
XLogP4.53
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(hexylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906733
1-[4-[[4-(2-methylsulfanylethylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906610
1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906618
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
CID 139906866
1-[4-[(6-cyclohexylhexylamino)methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906637
1-[4-[[4-(cyclooctylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906802
1-[4-[[4-[[1-(3-aminopropyl)piperidin-4-yl]methylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906554
1-[4-[[4-[(3-amino-2,2-dimethylpropyl)amino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906912
1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906616
1-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906615
1-(2-naphthalen-1-ylacetyl)-N-pentylpiperidine-4-carboxamide
CID 55718134
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone (CID 139906822) is 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCc2ccc(O)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is QHKWPEITNIWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c34-28-12-10-24(11-13-28)14-19-31-17-3-4-18-32-23-25-15-20-33(21-16-25)30(35)22-27-8-5-7-26-6-1-2-9-29(26)27/h1-2,5-13,25,31-32,34H,3-4,14-23H2.
What are the key properties of 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone?
1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 473.66 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(4-hydroxyphenyl)ethylamino]butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 139906822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).