1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide

C19H26BrN3O3 — CID 56547786

IUPAC1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C19H26BrN3O3/c1-26-17-7-6-16(20)12-14(17)5-8-18(24)22-9-3-11-23-10-2-4-15(13-23)19(21)25/h5-8,12,15H,2-4,9-11,13H2,1H3,(H2,21,25)(H,22,24)/b8-5+
InChIKeyLOYRLBDLTSTHGO-VMPITWQZSA-N
MW424.34 g/mol
LogP2.17
Rot. Bonds8

About 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 56547786) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID56547786
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Name1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C19H26BrN3O3/c1-26-17-7-6-16(20)12-14(17)5-8-18(24)22-9-3-11-23-10-2-4-15(13-23)19(21)25/h5-8,12,15H,2-4,9-11,13H2,1H3,(H2,21,25)(H,22,24)/b8-5+
InChIKeyLOYRLBDLTSTHGO-VMPITWQZSA-N
XLogP2.17
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
CID 56547916
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 10181591

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide (CID 56547786) is 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide is COc1ccc(Br)cc1/C=C/C(=O)NCCCN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is LOYRLBDLTSTHGO-VMPITWQZSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c1-26-17-7-6-16(20)12-14(17)5-8-18(24)22-9-3-11-23-10-2-4-15(13-23)19(21)25/h5-8,12,15H,2-4,9-11,13H2,1H3,(H2,21,25)(H,22,24)/b8-5+.
What are the key properties of 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 424.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 56547786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).