2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide

C17H15Cl2N5O2 — CID 123194698

IUPAC2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide
SMILES[H]/N=C(/c1ccc(Cl)cc1Cl)C(/C=N/c1ccnc(NC(C)=O)c1)C(N)=O
InChIInChI=1S/C17H15Cl2N5O2/c1-9(25)24-15-7-11(4-5-22-15)23-8-13(17(21)26)16(20)12-3-2-10(18)6-14(12)19/h2-8,13,20H,1H3,(H2,21,26)(H,22,24,25)/b20-16-,23-8+
InChIKeyRTUIZBNFMXESHH-DPWMTZTRSA-N
MW392.25 g/mol
LogP3.22
Rot. Bonds6

About 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide

2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide (PubChem CID 123194698) has the molecular formula C17H15Cl2N5O2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide
PubChem CID123194698
Molecular FormulaC17H15Cl2N5O2
Molecular Weight392.25 g/mol
Exact Mass391.06
IUPAC Name2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide
SMILES[H]/N=C(/c1ccc(Cl)cc1Cl)C(/C=N/c1ccnc(NC(C)=O)c1)C(N)=O
InChIInChI=1S/C17H15Cl2N5O2/c1-9(25)24-15-7-11(4-5-22-15)23-8-13(17(21)26)16(20)12-3-2-10(18)6-14(12)19/h2-8,13,20H,1H3,(H2,21,26)(H,22,24,25)/b20-16-,23-8+
InChIKeyRTUIZBNFMXESHH-DPWMTZTRSA-N
XLogP3.22
TPSA121.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide (CID 123194698) is 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide is [H]/N=C(/c1ccc(Cl)cc1Cl)C(/C=N/c1ccnc(NC(C)=O)c1)C(N)=O.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide?
The InChIKey is RTUIZBNFMXESHH-DPWMTZTRSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2/c1-9(25)24-15-7-11(4-5-22-15)23-8-13(17(21)26)16(20)12-3-2-10(18)6-14(12)19/h2-8,13,20H,1H3,(H2,21,26)(H,22,24,25)/b20-16-,23-8+.
What are the key properties of 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide?
2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide has a molecular weight of 392.25 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)iminomethyl]-3-(2,4-dichlorophenyl)-3-iminopropanamide is sourced from PubChem (CID 123194698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).