N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide

C19H19N5O2 — CID 71832665

IUPACN-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NCCc1cnc[nH]1)C(=Cc1ccc[nH]1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N5O2/c25-18(14-5-2-1-3-6-14)24-17(11-15-7-4-9-21-15)19(26)22-10-8-16-12-20-13-23-16/h1-7,9,11-13,21H,8,10H2,(H,20,23)(H,22,26)(H,24,25)
InChIKeyHLMAVHNIQREHGF-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.87
Rot. Bonds7

About N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide

N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 71832665) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
PubChem CID71832665
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC NameN-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NCCc1cnc[nH]1)C(=Cc1ccc[nH]1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N5O2/c25-18(14-5-2-1-3-6-14)24-17(11-15-7-4-9-21-15)19(26)22-10-8-16-12-20-13-23-16/h1-7,9,11-13,21H,8,10H2,(H,20,23)(H,22,26)(H,24,25)
InChIKeyHLMAVHNIQREHGF-UHFFFAOYSA-N
XLogP1.87
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
CID 78414565
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CID 65231177
N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylprop-2-ynamide
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N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
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CID 6534054
N-[3-(2-hydroxyethylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 3102804
2-benzamido-N-[2-(1H-imidazol-5-yl)ethyl]adamantane-2-carboxamide
CID 73355096
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 77061481
N-[(Z)-3-(3-ethoxypropylamino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 46499189
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
2-(1H-imidazol-5-yl)ethylurea
CID 10582986

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide (CID 71832665) is N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide is O=C(NCCc1cnc[nH]1)C(=Cc1ccc[nH]1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
The InChIKey is HLMAVHNIQREHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-18(14-5-2-1-3-6-14)24-17(11-15-7-4-9-21-15)19(26)22-10-8-16-12-20-13-23-16/h1-7,9,11-13,21H,8,10H2,(H,20,23)(H,22,26)(H,24,25).
What are the key properties of N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide?
N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 349.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxo-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 71832665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).