1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide

C19H27BrN2O3 — CID 171138770

IUPAC1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H27BrN2O3/c1-14(2)21-19(24)15-9-11-22(12-10-15)18(23)4-3-13-25-17-7-5-16(20)6-8-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24)
InChIKeyDCUJOHMNGNRULW-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.37
Rot. Bonds7

About 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide

1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 171138770) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID171138770
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H27BrN2O3/c1-14(2)21-19(24)15-9-11-22(12-10-15)18(23)4-3-13-25-17-7-5-16(20)6-8-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24)
InChIKeyDCUJOHMNGNRULW-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 94521670
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
1-[4-(4-acetylphenoxy)butanoyl]-N-methylpiperidine-4-carboxamide
CID 134041995
5-(4-bromophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644514
4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 103900409
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
4-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119559826
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
2-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108558499
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119373343
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55875019
(E)-2-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]hex-4-enoic acid
CID 120693343

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide (CID 171138770) is 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is DCUJOHMNGNRULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-14(2)21-19(24)15-9-11-22(12-10-15)18(23)4-3-13-25-17-7-5-16(20)6-8-17/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24).
What are the key properties of 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 171138770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).