N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide

C22H23ClN6O — CID 59690377

IUPACN-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C2(CC2)C1
InChIInChI=1S/C22H23ClN6O/c1-16-4-2-3-5-19(16)27-20(25-15-24)28-12-13-29(22(14-28)10-11-22)21(30)26-18-8-6-17(23)7-9-18/h2-9H,10-14H2,1H3,(H,25,27)(H,26,30)
InChIKeyUVNVCMRKIJFIAL-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.09
Rot. Bonds2

About N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide

N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide (PubChem CID 59690377) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide
PubChem CID59690377
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC NameN-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C2(CC2)C1
InChIInChI=1S/C22H23ClN6O/c1-16-4-2-3-5-19(16)27-20(25-15-24)28-12-13-29(22(14-28)10-11-22)21(30)26-18-8-6-17(23)7-9-18/h2-9H,10-14H2,1H3,(H,25,27)(H,26,30)
InChIKeyUVNVCMRKIJFIAL-UHFFFAOYSA-N
XLogP4.09
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.09
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

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 59689487
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide
CID 59690080
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690601
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-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 86619374
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689429
N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 44567972
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-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690676
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690699

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide (CID 59690377) is N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C2(CC2)C1.
What is the InChIKey of N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide?
The InChIKey is UVNVCMRKIJFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-16-4-2-3-5-19(16)27-20(25-15-24)28-12-13-29(22(14-28)10-11-22)21(30)26-18-8-6-17(23)7-9-18/h2-9H,10-14H2,1H3,(H,25,27)(H,26,30).
What are the key properties of N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide?
N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-4,7-diazaspiro[2.5]octane-4-carboxamide is sourced from PubChem (CID 59690377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).