2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane

C43H49Cl2N5O2 — CID 143412468

IUPAC2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane
SMILESCC.NC(N)=NCCCC1CN(C(=O)CC2=Cc3ccccc3CCC2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C41H43Cl2N5O2.C2H6/c42-35-23-34(24-36(43)25-35)32-15-7-16-33(22-32)40(50)48-27-38(20-28-9-2-1-3-10-28)47(26-37(48)17-8-18-46-41(44)45)39(49)21-29-11-6-14-30-12-4-5-13-31(30)19-29;1-2/h1-5,7,9-10,12-13,15-16,19,22-25,37-38H,6,8,11,14,17-18,20-21,26-27H2,(H4,44,45,46);1-2H3/t37?,38-;/m1./s1
InChIKeyYFKHENASCWIXTQ-KQWGQSANSA-N
MW738.80 g/mol
LogP8.81
Rot. Bonds10

About 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane

2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane (PubChem CID 143412468) has the molecular formula C43H49Cl2N5O2 and a molecular weight of 738.80 g/mol. Its IUPAC name is 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane.

Molecular Properties

Compound Name2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane
PubChem CID143412468
Molecular FormulaC43H49Cl2N5O2
Molecular Weight738.80 g/mol
Exact Mass737.33
IUPAC Name2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane
SMILESCC.NC(N)=NCCCC1CN(C(=O)CC2=Cc3ccccc3CCC2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C41H43Cl2N5O2.C2H6/c42-35-23-34(24-36(43)25-35)32-15-7-16-33(22-32)40(50)48-27-38(20-28-9-2-1-3-10-28)47(26-37(48)17-8-18-46-41(44)45)39(49)21-29-11-6-14-30-12-4-5-13-31(30)19-29;1-2/h1-5,7,9-10,12-13,15-16,19,22-25,37-38H,6,8,11,14,17-18,20-21,26-27H2,(H4,44,45,46);1-2H3/t37?,38-;/m1./s1
InChIKeyYFKHENASCWIXTQ-KQWGQSANSA-N
XLogP8.81
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.80
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane?
The IUPAC name of 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane (CID 143412468) is 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane.
What is the SMILES notation for 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane?
The canonical SMILES for 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane is CC.NC(N)=NCCCC1CN(C(=O)CC2=Cc3ccccc3CCC2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane?
The InChIKey is YFKHENASCWIXTQ-KQWGQSANSA-N. The full InChI is InChI=1S/C41H43Cl2N5O2.C2H6/c42-35-23-34(24-36(43)25-35)32-15-7-16-33(22-32)40(50)48-27-38(20-28-9-2-1-3-10-28)47(26-37(48)17-8-18-46-41(44)45)39(49)21-29-11-6-14-30-12-4-5-13-31(30)19-29;1-2/h1-5,7,9-10,12-13,15-16,19,22-25,37-38H,6,8,11,14,17-18,20-21,26-27H2,(H4,44,45,46);1-2H3/t37?,38-;/m1./s1.
What are the key properties of 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane?
2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane has a molecular weight of 738.80 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-5-benzyl-1-[3-(3,5-dichlorophenyl)benzoyl]-4-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)acetyl]piperazin-2-yl]propyl]guanidine;ethane is sourced from PubChem (CID 143412468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).