N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

C28H26N6O — CID 59690566

IUPACN-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)c2cc3ccccc3[nH]2)C(c2ccccc2)C1
InChIInChI=1S/C28H26N6O/c1-20-9-5-7-13-23(20)32-28(30-19-29)33-15-16-34(26(18-33)21-10-3-2-4-11-21)27(35)25-17-22-12-6-8-14-24(22)31-25/h2-14,17,26,31H,15-16,18H2,1H3,(H,30,32)
InChIKeyBNVRKIPYXHXXJS-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.73
Rot. Bonds3

About N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (PubChem CID 59690566) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
PubChem CID59690566
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC NameN-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)c2cc3ccccc3[nH]2)C(c2ccccc2)C1
InChIInChI=1S/C28H26N6O/c1-20-9-5-7-13-23(20)32-28(30-19-29)33-15-16-34(26(18-33)21-10-3-2-4-11-21)27(35)25-17-22-12-6-8-14-24(22)31-25/h2-14,17,26,31H,15-16,18H2,1H3,(H,30,32)
InChIKeyBNVRKIPYXHXXJS-UHFFFAOYSA-N
XLogP4.73
TPSA87.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
CID 59689990
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
CID 59689588
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690601
N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide
CID 59690004
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59689765
N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689740
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
CID 59690616
N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59689981
benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate
CID 59689684
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 59689487
2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
CID 155255124
4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59689551

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (CID 59690566) is N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)c2cc3ccccc3[nH]2)C(c2ccccc2)C1.
What is the InChIKey of N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The InChIKey is BNVRKIPYXHXXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-20-9-5-7-13-23(20)32-28(30-19-29)33-15-16-34(26(18-33)21-10-3-2-4-11-21)27(35)25-17-22-12-6-8-14-24(22)31-25/h2-14,17,26,31H,15-16,18H2,1H3,(H,30,32).
What are the key properties of N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide has a molecular weight of 462.56 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).