4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide

About 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide

4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide (PubChem CID 142251723) has the molecular formula C31H33ClN8 and a molecular weight of 553.11 g/mol. Its IUPAC name is 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name	4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide
PubChem CID	142251723
Molecular Formula	C31H33ClN8
Molecular Weight	553.11 g/mol
Exact Mass	552.25
IUPAC Name	4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide
SMILES	C/C=N/C1=C(C)C=C(Cn2ccnc2C)c2cc(Cl)ccc2C1N1CCN(/C(N)=N/c2ccc(C#N)cc2)CC1
InChI	InChI=1S/C31H33ClN8/c1-4-35-29-21(2)17-24(20-40-12-11-36-22(40)3)28-18-25(32)7-10-27(28)30(29)38-13-15-39(16-14-38)31(34)37-26-8-5-23(19-33)6-9-26/h4-12,17-18,30H,13-16,20H2,1-3H3,(H2,34,37)/b35-4+
InChIKey	ZMOIEHLOPXAQCV-JYQPGJQPSA-N
XLogP	5.48
TPSA	98.83 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide?

The IUPAC name of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide (CID 142251723) is 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide.

What is the SMILES notation for 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide?

The canonical SMILES for 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide is C/C=N/C1=C(C)C=C(Cn2ccnc2C)c2cc(Cl)ccc2C1N1CCN(/C(N)=N/c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide?

The InChIKey is ZMOIEHLOPXAQCV-JYQPGJQPSA-N. The full InChI is InChI=1S/C31H33ClN8/c1-4-35-29-21(2)17-24(20-40-12-11-36-22(40)3)28-18-25(32)7-10-27(28)30(29)38-13-15-39(16-14-38)31(34)37-26-8-5-23(19-33)6-9-26/h4-12,17-18,30H,13-16,20H2,1-3H3,(H2,34,37)/b35-4+.

What are the key properties of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide?

4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide has a molecular weight of 553.11 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N'-(4-cyanophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 142251723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).