N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide

C19H19BrN2O3 — CID 2887539

IUPACN-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)C(=Cc1cccc(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19BrN2O3/c20-16-9-4-6-14(12-16)13-17(19(25)21-10-5-11-23)22-18(24)15-7-2-1-3-8-15/h1-4,6-9,12-13,23H,5,10-11H2,(H,21,25)(H,22,24)
InChIKeyQDUHJKCLLSDLNL-UHFFFAOYSA-N
MW403.28 g/mol
LogP2.72
Rot. Bonds7

About N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2887539) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2887539
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC NameN-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)C(=Cc1cccc(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19BrN2O3/c20-16-9-4-6-14(12-16)13-17(19(25)21-10-5-11-23)22-18(24)15-7-2-1-3-8-15/h1-4,6-9,12-13,23H,5,10-11H2,(H,21,25)(H,22,24)
InChIKeyQDUHJKCLLSDLNL-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[3-(2-hydroxyethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 3102804
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2887539) is N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCCO)C(=Cc1cccc(Br)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QDUHJKCLLSDLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-16-9-4-6-14(12-16)13-17(19(25)21-10-5-11-23)22-18(24)15-7-2-1-3-8-15/h1-4,6-9,12-13,23H,5,10-11H2,(H,21,25)(H,22,24).
What are the key properties of N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 403.28 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2887539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).