1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide

C20H27BrN2O3 — CID 1096632

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)C1CCN(Cc2cc(Br)c(O)c(OC)c2)CC1
InChIInChI=1S/C20H27BrN2O3/c1-4-8-23(9-5-2)20(25)16-6-10-22(11-7-16)14-15-12-17(21)19(24)18(13-15)26-3/h4-5,12-13,16,24H,1-2,6-11,14H2,3H3
InChIKeyCRJHCDNZWUUGPY-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.58
Rot. Bonds8

About 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide (PubChem CID 1096632) has the molecular formula C20H27BrN2O3 and a molecular weight of 423.35 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide
PubChem CID1096632
Molecular FormulaC20H27BrN2O3
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)C1CCN(Cc2cc(Br)c(O)c(OC)c2)CC1
InChIInChI=1S/C20H27BrN2O3/c1-4-8-23(9-5-2)20(25)16-6-10-22(11-7-16)14-15-12-17(21)19(24)18(13-15)26-3/h4-5,12-13,16,24H,1-2,6-11,14H2,3H3
InChIKeyCRJHCDNZWUUGPY-UHFFFAOYSA-N
XLogP3.58
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide (CID 1096632) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide is C=CCN(CC=C)C(=O)C1CCN(Cc2cc(Br)c(O)c(OC)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide?
The InChIKey is CRJHCDNZWUUGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3/c1-4-8-23(9-5-2)20(25)16-6-10-22(11-7-16)14-15-12-17(21)19(24)18(13-15)26-3/h4-5,12-13,16,24H,1-2,6-11,14H2,3H3.
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide has a molecular weight of 423.35 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide is sourced from PubChem (CID 1096632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).