N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide

C29H29BrN2O3 — CID 175366667

IUPACN-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESO=C(COc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29BrN2O3/c30-25-11-9-24(10-12-25)28(33)15-8-22-6-13-27(14-7-22)35-21-29(34)31-26-16-18-32(19-17-26)20-23-4-2-1-3-5-23/h1-15,26H,16-21H2,(H,31,34)
InChIKeyBWLANJHCKQVRFL-UHFFFAOYSA-N
MW533.47 g/mol
LogP5.50
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide

N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 175366667) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
PubChem CID175366667
Molecular FormulaC29H29BrN2O3
Molecular Weight533.47 g/mol
Exact Mass532.14
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESO=C(COc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29BrN2O3/c30-25-11-9-24(10-12-25)28(33)15-8-22-6-13-27(14-7-22)35-21-29(34)31-26-16-18-32(19-17-26)20-23-4-2-1-3-5-23/h1-15,26H,16-21H2,(H,31,34)
InChIKeyBWLANJHCKQVRFL-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 175194789
N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 46488361
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155519076
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 16611260
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid
CID 158779633
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
2-(4-chlorophenoxy)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108554314

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide (CID 175366667) is N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide is O=C(COc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The InChIKey is BWLANJHCKQVRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O3/c30-25-11-9-24(10-12-25)28(33)15-8-22-6-13-27(14-7-22)35-21-29(34)31-26-16-18-32(19-17-26)20-23-4-2-1-3-5-23/h1-15,26H,16-21H2,(H,31,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 533.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 175366667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).