prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate

C21H30N2O4 — CID 108565374

IUPACprop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate
SMILESC=CCOC(=O)NC1CCN(C(=O)CCCOc2c(C)cccc2C)CC1
InChIInChI=1S/C21H30N2O4/c1-4-14-27-21(25)22-18-10-12-23(13-11-18)19(24)9-6-15-26-20-16(2)7-5-8-17(20)3/h4-5,7-8,18H,1,6,9-15H2,2-3H3,(H,22,25)
InChIKeyFQFQPMBRJCVKTF-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.37
Rot. Bonds8

About prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate

prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate (PubChem CID 108565374) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate
PubChem CID108565374
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameprop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate
SMILESC=CCOC(=O)NC1CCN(C(=O)CCCOc2c(C)cccc2C)CC1
InChIInChI=1S/C21H30N2O4/c1-4-14-27-21(25)22-18-10-12-23(13-11-18)19(24)9-6-15-26-20-16(2)7-5-8-17(20)3/h4-5,7-8,18H,1,6,9-15H2,2-3H3,(H,22,25)
InChIKeyFQFQPMBRJCVKTF-UHFFFAOYSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 108565365
3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
CID 108565372
prop-2-enyl N-[1-(4-oxopentanoyl)piperidin-4-yl]carbamate
CID 108567125
2-chloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108550822
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108561132
prop-2-enyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566504
2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561128
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108548470
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108565354
4-(2,6-dimethylphenoxy)-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 108553492
prop-2-enyl N-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564964

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate (CID 108565374) is prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate is C=CCOC(=O)NC1CCN(C(=O)CCCOc2c(C)cccc2C)CC1.
What is the InChIKey of prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate?
The InChIKey is FQFQPMBRJCVKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-14-27-21(25)22-18-10-12-23(13-11-18)19(24)9-6-15-26-20-16(2)7-5-8-17(20)3/h4-5,7-8,18H,1,6,9-15H2,2-3H3,(H,22,25).
What are the key properties of prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate?
prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 108565374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).