N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide

C18H17Cl2N5 — CID 142478509

IUPACN,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide
SMILESCc1c(-c2ccccc2)[nH]c(/C(=N/N)NN)c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N5/c1-10-15(12-7-13(19)9-14(20)8-12)17(18(24-21)25-22)23-16(10)11-5-3-2-4-6-11/h2-9,23H,21-22H2,1H3,(H,24,25)
InChIKeyHCYGBNXZOQSCAR-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.05
Rot. Bonds3

About N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide

N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide (PubChem CID 142478509) has the molecular formula C18H17Cl2N5 and a molecular weight of 374.28 g/mol. Its IUPAC name is N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide
PubChem CID142478509
Molecular FormulaC18H17Cl2N5
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC NameN,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide
SMILESCc1c(-c2ccccc2)[nH]c(/C(=N/N)NN)c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N5/c1-10-15(12-7-13(19)9-14(20)8-12)17(18(24-21)25-22)23-16(10)11-5-3-2-4-6-11/h2-9,23H,21-22H2,1H3,(H,24,25)
InChIKeyHCYGBNXZOQSCAR-UHFFFAOYSA-N
XLogP4.05
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide?
The IUPAC name of N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide (CID 142478509) is N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide?
The canonical SMILES for N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide is Cc1c(-c2ccccc2)[nH]c(/C(=N/N)NN)c1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide?
The InChIKey is HCYGBNXZOQSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5/c1-10-15(12-7-13(19)9-14(20)8-12)17(18(24-21)25-22)23-16(10)11-5-3-2-4-6-11/h2-9,23H,21-22H2,1H3,(H,24,25).
What are the key properties of N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide?
N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide has a molecular weight of 374.28 g/mol, XLogP of 4.05, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 142478509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).