N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine

C28H30N4 — CID 69151043

IUPACN-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine
SMILESC1=NCC(=CNc2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C28H30N4/c1-3-7-26(8-4-1)31-27-14-11-23-18-29-19-24(28(23)17-27)20-30-25-12-9-22(10-13-25)21-32-15-5-2-6-16-32/h1,3-4,7-14,17-18,20,30-31H,2,5-6,15-16,19,21H2
InChIKeyDFFLZJUIGBFTOR-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.30
Rot. Bonds6

About N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine

N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine (PubChem CID 69151043) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine.

Molecular Properties

Compound NameN-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine
PubChem CID69151043
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC NameN-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine
SMILESC1=NCC(=CNc2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C28H30N4/c1-3-7-26(8-4-1)31-27-14-11-23-18-29-19-24(28(23)17-27)20-30-25-12-9-22(10-13-25)21-32-15-5-2-6-16-32/h1,3-4,7-14,17-18,20,30-31H,2,5-6,15-16,19,21H2
InChIKeyDFFLZJUIGBFTOR-UHFFFAOYSA-N
XLogP6.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine with MolForge

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Related Compounds

N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 141177555
1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 69151582
1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
CID 141177380
1-benzylazepane
CID 10954328
4,6-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 108776126
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
6-chloro-2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-amine
CID 108776133
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336
5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol
CID 141177485
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
N-phenyl-2-(piperidin-1-ylmethyl)aniline
CID 162401807

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine?
The IUPAC name of N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine (CID 69151043) is N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine.
What is the SMILES notation for N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine?
The canonical SMILES for N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine is C1=NCC(=CNc2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccccc3)ccc21.
What is the InChIKey of N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine?
The InChIKey is DFFLZJUIGBFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-3-7-26(8-4-1)31-27-14-11-23-18-29-19-24(28(23)17-27)20-30-25-12-9-22(10-13-25)21-32-15-5-2-6-16-32/h1,3-4,7-14,17-18,20,30-31H,2,5-6,15-16,19,21H2.
What are the key properties of N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine?
N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine has a molecular weight of 422.58 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[[4-(piperidin-1-ylmethyl)anilino]methylidene]-3H-isoquinolin-6-amine is sourced from PubChem (CID 69151043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).