butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid

C28H38N2O4 — CID 174524452

IUPACbutyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid
SMILESCCCCN(C(=O)O)C1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)CC1
InChIInChI=1S/C28H38N2O4/c1-2-3-18-30(27(32)33)22-14-19-29(20-15-22)26(31)25(28(34)16-7-4-8-17-28)24-13-9-11-21-10-5-6-12-23(21)24/h5-6,9-13,22,25,34H,2-4,7-8,14-20H2,1H3,(H,32,33)
InChIKeyQXPPZZMSSWFWJB-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.39
Rot. Bonds7

About butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid

butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid (PubChem CID 174524452) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Namebutyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid
PubChem CID174524452
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Namebutyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid
SMILESCCCCN(C(=O)O)C1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)CC1
InChIInChI=1S/C28H38N2O4/c1-2-3-18-30(27(32)33)22-14-19-29(20-15-22)26(31)25(28(34)16-7-4-8-17-28)24-13-9-11-21-10-5-6-12-23(21)24/h5-6,9-13,22,25,34H,2-4,7-8,14-20H2,1H3,(H,32,33)
InChIKeyQXPPZZMSSWFWJB-UHFFFAOYSA-N
XLogP5.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
CID 68865519
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
CID 68855737
2-(3-ethyl-2-phenylphenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 174510592
N,N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]-2,2-dipropylpropanediamide
CID 66807872
(2R)-2-(1-hydroxy-4-methylcyclohexyl)-2-naphthalen-1-ylacetic acid
CID 129386565
4-[2-(2-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174524081
1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-naphthalen-1-ylethyl]cyclohexan-1-ol
CID 72758154
2-(1-hydroxycyclohexyl)-2-[2-(2-phenylethyl)phenyl]-1-piperazin-1-ylethanone
CID 174510591
1-[hydroxy(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 103451980
1-[(R)-amino(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 66807782
1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
CID 66807911

Frequently Asked Questions

What is the IUPAC name of butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid?
The IUPAC name of butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid (CID 174524452) is butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid is CCCCN(C(=O)O)C1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)CC1.
What is the InChIKey of butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid?
The InChIKey is QXPPZZMSSWFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-2-3-18-30(27(32)33)22-14-19-29(20-15-22)26(31)25(28(34)16-7-4-8-17-28)24-13-9-11-21-10-5-6-12-23(21)24/h5-6,9-13,22,25,34H,2-4,7-8,14-20H2,1H3,(H,32,33).
What are the key properties of butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid?
butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid has a molecular weight of 466.62 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 174524452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).