(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

C30H43N3O — CID 139906847

IUPAC(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCC(CNCCCCNCC2CCCCC2)CC1
InChIInChI=1S/C30H43N3O/c34-30(16-15-28-13-8-12-27-11-4-5-14-29(27)28)33-21-17-26(18-22-33)24-32-20-7-6-19-31-23-25-9-2-1-3-10-25/h4-5,8,11-16,25-26,31-32H,1-3,6-7,9-10,17-24H2/b16-15+
InChIKeyVUSYJNDIVATWSP-FOCLMDBBSA-N
MW461.69 g/mol
LogP5.63
Rot. Bonds11

About (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 139906847) has the molecular formula C30H43N3O and a molecular weight of 461.69 g/mol. Its IUPAC name is (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID139906847
Molecular FormulaC30H43N3O
Molecular Weight461.69 g/mol
Exact Mass461.34
IUPAC Name(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCC(CNCCCCNCC2CCCCC2)CC1
InChIInChI=1S/C30H43N3O/c34-30(16-15-28-13-8-12-27-11-4-5-14-29(27)28)33-21-17-26(18-22-33)24-32-20-7-6-19-31-23-25-9-2-1-3-10-25/h4-5,8,11-16,25-26,31-32H,1-3,6-7,9-10,17-24H2/b16-15+
InChIKeyVUSYJNDIVATWSP-FOCLMDBBSA-N
XLogP5.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(4-aminopiperidin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 92921074
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 46409969
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
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
N-cyclopropyl-2-[4-[(Z)-3-naphthalen-1-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 97433139
1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone
CID 139906689
N-[[1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073434
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
CID 139906866
1-[4-[[4-(cyclopropylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone;hydrochloride
CID 139906618
1-[4-[[4-(hexylamino)butylamino]methyl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 139906733
N-(3-methyl-2-pyridinyl)-1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidine-3-carboxamide
CID 55895162

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (CID 139906847) is (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is O=C(/C=C/c1cccc2ccccc12)N1CCC(CNCCCCNCC2CCCCC2)CC1.
What is the InChIKey of (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is VUSYJNDIVATWSP-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H43N3O/c34-30(16-15-28-13-8-12-27-11-4-5-14-29(27)28)33-21-17-26(18-22-33)24-32-20-7-6-19-31-23-25-9-2-1-3-10-25/h4-5,8,11-16,25-26,31-32H,1-3,6-7,9-10,17-24H2/b16-15+.
What are the key properties of (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 461.69 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 139906847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).