N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide

C19H17ClN6O — CID 123643754

IUPACN-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide
SMILES[H]/N=C/N=C(\N)c1cn(-c2ccnc(NC(C)=O)c2)cc1-c1ccccc1Cl
InChIInChI=1S/C19H17ClN6O/c1-12(27)25-18-8-13(6-7-23-18)26-9-15(14-4-2-3-5-17(14)20)16(10-26)19(22)24-11-21/h2-11H,1H3,(H3,21,22,24)(H,23,25,27)
InChIKeyZVDNLDGNBGMLSH-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.46
Rot. Bonds5

About N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide

N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide (PubChem CID 123643754) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide
PubChem CID123643754
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC NameN-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide
SMILES[H]/N=C/N=C(\N)c1cn(-c2ccnc(NC(C)=O)c2)cc1-c1ccccc1Cl
InChIInChI=1S/C19H17ClN6O/c1-12(27)25-18-8-13(6-7-23-18)26-9-15(14-4-2-3-5-17(14)20)16(10-26)19(22)24-11-21/h2-11H,1H3,(H3,21,22,24)(H,23,25,27)
InChIKeyZVDNLDGNBGMLSH-UHFFFAOYSA-N
XLogP3.46
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide (CID 123643754) is N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide is [H]/N=C/N=C(\N)c1cn(-c2ccnc(NC(C)=O)c2)cc1-c1ccccc1Cl.
What is the InChIKey of N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide?
The InChIKey is ZVDNLDGNBGMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-12(27)25-18-8-13(6-7-23-18)26-9-15(14-4-2-3-5-17(14)20)16(10-26)19(22)24-11-21/h2-11H,1H3,(H3,21,22,24)(H,23,25,27).
What are the key properties of N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide?
N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide has a molecular weight of 380.84 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chlorophenyl)-4-(N'-methanimidoylcarbamimidoyl)pyrrol-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123643754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).