3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide

C18H18ClN5O — CID 155663270

IUPAC3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(Cn1ccnc1)Cn1ccnc1
InChIInChI=1S/C18H18ClN5O/c19-16-4-1-15(2-5-16)3-6-18(25)22-17(11-23-9-7-20-13-23)12-24-10-8-21-14-24/h1-10,13-14,17H,11-12H2,(H,22,25)
InChIKeyWXTXQXGVKLAGPJ-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.63
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide

3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide (PubChem CID 155663270) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide
PubChem CID155663270
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(Cn1ccnc1)Cn1ccnc1
InChIInChI=1S/C18H18ClN5O/c19-16-4-1-15(2-5-16)3-6-18(25)22-17(11-23-9-7-20-13-23)12-24-10-8-21-14-24/h1-10,13-14,17H,11-12H2,(H,22,25)
InChIKeyWXTXQXGVKLAGPJ-UHFFFAOYSA-N
XLogP2.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 15890236
(E)-N-(1-imidazol-1-yl-3-phenylpropan-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 155683411
4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
CID 157466680
3-imidazol-1-yl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 154631901
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
CID 806243
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 76585380
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole
CID 54092527
(E)-3-(4-ethylphenyl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 24650019

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide (CID 155663270) is 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC(Cn1ccnc1)Cn1ccnc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide?
The InChIKey is WXTXQXGVKLAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-16-4-1-15(2-5-16)3-6-18(25)22-17(11-23-9-7-20-13-23)12-24-10-8-21-14-24/h1-10,13-14,17H,11-12H2,(H,22,25).
What are the key properties of 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide?
3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 155663270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).