N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine

C30H46N4 — CID 145187251

IUPACN-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine
SMILESC=C(/N=C\C1=C(C)N(C2CCCCC2)Cc2cc(CNC3CCCCC3)ccc21)NCCCC
InChIInChI=1S/C30H46N4/c1-4-5-18-31-24(3)32-21-30-23(2)34(28-14-10-7-11-15-28)22-26-19-25(16-17-29(26)30)20-33-27-12-8-6-9-13-27/h16-17,19,21,27-28,31,33H,3-15,18,20,22H2,1-2H3/b32-21-
InChIKeyQHZIKYLMBPEGBU-QXPFVDMISA-N
MW462.73 g/mol
LogP6.92
Rot. Bonds10

About N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine

N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine (PubChem CID 145187251) has the molecular formula C30H46N4 and a molecular weight of 462.73 g/mol. Its IUPAC name is N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine
PubChem CID145187251
Molecular FormulaC30H46N4
Molecular Weight462.73 g/mol
Exact Mass462.37
IUPAC NameN-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine
SMILESC=C(/N=C\C1=C(C)N(C2CCCCC2)Cc2cc(CNC3CCCCC3)ccc21)NCCCC
InChIInChI=1S/C30H46N4/c1-4-5-18-31-24(3)32-21-30-23(2)34(28-14-10-7-11-15-28)22-26-19-25(16-17-29(26)30)20-33-27-12-8-6-9-13-27/h16-17,19,21,27-28,31,33H,3-15,18,20,22H2,1-2H3/b32-21-
InChIKeyQHZIKYLMBPEGBU-QXPFVDMISA-N
XLogP6.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine with MolForge

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Related Compounds

5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
CID 122686450
N-[(4-butylphenyl)methyl]cyclohexanamine
CID 70837938
5-[(cyclopentylamino)methyl]-2-methylphenol
CID 117221552
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
N-[(4-propylphenyl)methyl]cyclohexanamine
CID 94685509
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)cyclobutanamine
CID 103998248
N-[(4-butylphenyl)methyl]cyclobutanamine
CID 98783334
4-[(cyclopentylamino)methyl]-2-methylaniline
CID 61149501
N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
CID 60683536
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
N-[[4-(3,4-dimethylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481812
N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)cycloheptanamine
CID 61151262

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine (CID 145187251) is N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine is C=C(/N=C\C1=C(C)N(C2CCCCC2)Cc2cc(CNC3CCCCC3)ccc21)NCCCC.
What is the InChIKey of N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine?
The InChIKey is QHZIKYLMBPEGBU-QXPFVDMISA-N. The full InChI is InChI=1S/C30H46N4/c1-4-5-18-31-24(3)32-21-30-23(2)34(28-14-10-7-11-15-28)22-26-19-25(16-17-29(26)30)20-33-27-12-8-6-9-13-27/h16-17,19,21,27-28,31,33H,3-15,18,20,22H2,1-2H3/b32-21-.
What are the key properties of N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine?
N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine has a molecular weight of 462.73 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine is sourced from PubChem (CID 145187251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).