2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine

C41H43Cl2N5O2 — CID 143412451

IUPAC2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine
SMILESNC(N)=NCCCCC1CN(C(=O)Cc2ccc3c(c2)=CCCC=3)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C41H43Cl2N5O2/c42-37-19-18-33(25-38(37)43)32-13-8-14-34(24-32)40(50)48-27-36(22-28-9-2-1-3-10-28)47(26-35(48)15-6-7-20-46-41(44)45)39(49)23-29-16-17-30-11-4-5-12-31(30)21-29/h1-3,8-14,16-19,21,24-25,35-36H,4-7,15,20,22-23,26-27H2,(H4,44,45,46)/t35?,36-/m1/s1
InChIKeyQODOQQCMBNWODJ-BEBVUIBBSA-N
MW708.73 g/mol
LogP5.97
Rot. Bonds11

About 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine

2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine (PubChem CID 143412451) has the molecular formula C41H43Cl2N5O2 and a molecular weight of 708.73 g/mol. Its IUPAC name is 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine
PubChem CID143412451
Molecular FormulaC41H43Cl2N5O2
Molecular Weight708.73 g/mol
Exact Mass707.28
IUPAC Name2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine
SMILESNC(N)=NCCCCC1CN(C(=O)Cc2ccc3c(c2)=CCCC=3)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C41H43Cl2N5O2/c42-37-19-18-33(25-38(37)43)32-13-8-14-34(24-32)40(50)48-27-36(22-28-9-2-1-3-10-28)47(26-35(48)15-6-7-20-46-41(44)45)39(49)23-29-16-17-30-11-4-5-12-31(30)21-29/h1-3,8-14,16-19,21,24-25,35-36H,4-7,15,20,22-23,26-27H2,(H4,44,45,46)/t35?,36-/m1/s1
InChIKeyQODOQQCMBNWODJ-BEBVUIBBSA-N
XLogP5.97
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 55.97
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-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine 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-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine?
The IUPAC name of 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine (CID 143412451) is 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine.
What is the SMILES notation for 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine?
The canonical SMILES for 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine is NC(N)=NCCCCC1CN(C(=O)Cc2ccc3c(c2)=CCCC=3)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine?
The InChIKey is QODOQQCMBNWODJ-BEBVUIBBSA-N. The full InChI is InChI=1S/C41H43Cl2N5O2/c42-37-19-18-33(25-38(37)43)32-13-8-14-34(24-32)40(50)48-27-36(22-28-9-2-1-3-10-28)47(26-35(48)15-6-7-20-46-41(44)45)39(49)23-29-16-17-30-11-4-5-12-31(30)21-29/h1-3,8-14,16-19,21,24-25,35-36H,4-7,15,20,22-23,26-27H2,(H4,44,45,46)/t35?,36-/m1/s1.
What are the key properties of 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine?
2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine has a molecular weight of 708.73 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-[2-(6,7-dihydronaphthalen-2-yl)acetyl]piperazin-2-yl]butyl]guanidine is sourced from PubChem (CID 143412451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).