N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide

C25H28N6 — CID 72715390

IUPACN-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2ccc3ccccc3n2)CC1C(C)C
InChIInChI=1S/C25H28N6/c1-18(2)23-16-30(24-13-12-20-9-5-7-11-22(20)28-24)14-15-31(23)25(27-17-26)29-21-10-6-4-8-19(21)3/h4-13,18,23H,14-16H2,1-3H3,(H,27,29)
InChIKeyKBALIPNJWOZDCK-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.45
Rot. Bonds3

About N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide

N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide (PubChem CID 72715390) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
PubChem CID72715390
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC NameN-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2ccc3ccccc3n2)CC1C(C)C
InChIInChI=1S/C25H28N6/c1-18(2)23-16-30(24-13-12-20-9-5-7-11-22(20)28-24)14-15-31(23)25(27-17-26)29-21-10-6-4-8-19(21)3/h4-13,18,23H,14-16H2,1-3H3,(H,27,29)
InChIKeyKBALIPNJWOZDCK-UHFFFAOYSA-N
XLogP4.45
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Launch Full Analysis

Related Compounds

N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463
4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690182
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 118496075
N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690189
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690420
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690292
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
N-cyano-4-[2-(2-methoxyethylamino)pyrimidin-4-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690211
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135
4-(4-chloropyrimidin-2-yl)-N-cyano-N'-isoquinolin-5-yl-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690554

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide (CID 72715390) is N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(c2ccc3ccccc3n2)CC1C(C)C.
What is the InChIKey of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide?
The InChIKey is KBALIPNJWOZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-18(2)23-16-30(24-13-12-20-9-5-7-11-22(20)28-24)14-15-31(23)25(27-17-26)29-21-10-6-4-8-19(21)3/h4-13,18,23H,14-16H2,1-3H3,(H,27,29).
What are the key properties of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide?
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide has a molecular weight of 412.54 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 72715390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).