(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide

C13H13ClN2O2 — CID 170877400

IUPAC(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide
SMILESNC(=O)/C=C/C(/C=C/C(N)=O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2/c14-11-3-1-2-10(8-11)9(4-6-12(15)17)5-7-13(16)18/h1-9H,(H2,15,17)(H2,16,18)/b6-4+,7-5+
InChIKeyGMGZGGDDZXMZDV-YDFGWWAZSA-N
MW264.71 g/mol
LogP1.51
Rot. Bonds5

About (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide

(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide (PubChem CID 170877400) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide.

Molecular Properties

Compound Name(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide
PubChem CID170877400
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide
SMILESNC(=O)/C=C/C(/C=C/C(N)=O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2/c14-11-3-1-2-10(8-11)9(4-6-12(15)17)5-7-13(16)18/h1-9H,(H2,15,17)(H2,16,18)/b6-4+,7-5+
InChIKeyGMGZGGDDZXMZDV-YDFGWWAZSA-N
XLogP1.51
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylphenyl)hepta-2,5-dienediamide
CID 54086053
(2E,5E)-4-(3-methoxyphenyl)hepta-2,5-dienediamide
CID 170877403
(2R)-2-amino-2-(3-chlorophenyl)acetamide
CID 11286873
(3-chlorophenyl)methanediol
CID 20679602
2-acetamido-2-(3-chlorophenyl)acetamide
CID 121264323
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
(2R)-2-(3-chlorophenyl)butanediamide
CID 94675074
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279
3-amino-3-(3-chlorophenyl)propanamide;hydrochloride
CID 122360252
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide?
The IUPAC name of (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide (CID 170877400) is (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide.
What is the SMILES notation for (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide?
The canonical SMILES for (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide is NC(=O)/C=C/C(/C=C/C(N)=O)c1cccc(Cl)c1.
What is the InChIKey of (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide?
The InChIKey is GMGZGGDDZXMZDV-YDFGWWAZSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-11-3-1-2-10(8-11)9(4-6-12(15)17)5-7-13(16)18/h1-9H,(H2,15,17)(H2,16,18)/b6-4+,7-5+.
What are the key properties of (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide?
(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide has a molecular weight of 264.71 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide is sourced from PubChem (CID 170877400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).