3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine

C31H31N5 — CID 163980168

IUPAC3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine
SMILESCNC(C)(C)c1ccccc1Nc1cccc(N(c2ccccc2)c2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/C31H31N5/c1-31(2,32-3)29-17-7-8-18-30(29)34-24-11-9-15-27(21-24)36(25-12-5-4-6-13-25)28-16-10-14-26(22-28)35-20-19-33-23-35/h4-23,32,34H,1-3H3
InChIKeyDJQKYMHUDCLYKM-UHFFFAOYSA-N
MW473.62 g/mol
LogP7.54
Rot. Bonds8

About 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine

3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine (PubChem CID 163980168) has the molecular formula C31H31N5 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine
PubChem CID163980168
Molecular FormulaC31H31N5
Molecular Weight473.62 g/mol
Exact Mass473.26
IUPAC Name3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine
SMILESCNC(C)(C)c1ccccc1Nc1cccc(N(c2ccccc2)c2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/C31H31N5/c1-31(2,32-3)29-17-7-8-18-30(29)34-24-11-9-15-27(21-24)36(25-12-5-4-6-13-25)28-16-10-14-26(22-28)35-20-19-33-23-35/h4-23,32,34H,1-3H3
InChIKeyDJQKYMHUDCLYKM-UHFFFAOYSA-N
XLogP7.54
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine (CID 163980168) is 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine is CNC(C)(C)c1ccccc1Nc1cccc(N(c2ccccc2)c2cccc(-n3ccnc3)c2)c1.
What is the InChIKey of 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine?
The InChIKey is DJQKYMHUDCLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5/c1-31(2,32-3)29-17-7-8-18-30(29)34-24-11-9-15-27(21-24)36(25-12-5-4-6-13-25)28-16-10-14-26(22-28)35-20-19-33-23-35/h4-23,32,34H,1-3H3.
What are the key properties of 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine?
3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine has a molecular weight of 473.62 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-imidazol-1-ylphenyl)-1-N-[2-[2-(methylamino)propan-2-yl]phenyl]-3-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 163980168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).