N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide

C33H39ClN4O — CID 11685319

IUPACN-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCNC2CCC2)[C@@H](c2nc3cc(Cl)ccc3n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H39ClN4O/c1-23(2)31(32-36-29-21-27(34)17-18-30(29)38(32)22-25-9-5-4-6-10-25)37(20-8-19-35-28-11-7-12-28)33(39)26-15-13-24(3)14-16-26/h4-6,9-10,13-18,21,23,28,31,35H,7-8,11-12,19-20,22H2,1-3H3/t31-/m1/s1
InChIKeyVYVLSNPWRLIFGD-WJOKGBTCSA-N
MW543.16 g/mol
LogP7.42
Rot. Bonds11

About N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide

N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide (PubChem CID 11685319) has the molecular formula C33H39ClN4O and a molecular weight of 543.16 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide
PubChem CID11685319
Molecular FormulaC33H39ClN4O
Molecular Weight543.16 g/mol
Exact Mass542.28
IUPAC NameN-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCNC2CCC2)[C@@H](c2nc3cc(Cl)ccc3n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H39ClN4O/c1-23(2)31(32-36-29-21-27(34)17-18-30(29)38(32)22-25-9-5-4-6-10-25)37(20-8-19-35-28-11-7-12-28)33(39)26-15-13-24(3)14-16-26/h4-6,9-10,13-18,21,23,28,31,35H,7-8,11-12,19-20,22H2,1-3H3/t31-/m1/s1
InChIKeyVYVLSNPWRLIFGD-WJOKGBTCSA-N
XLogP7.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.16
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide (CID 11685319) is N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCNC2CCC2)[C@@H](c2nc3cc(Cl)ccc3n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide?
The InChIKey is VYVLSNPWRLIFGD-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39ClN4O/c1-23(2)31(32-36-29-21-27(34)17-18-30(29)38(32)22-25-9-5-4-6-10-25)37(20-8-19-35-28-11-7-12-28)33(39)26-15-13-24(3)14-16-26/h4-6,9-10,13-18,21,23,28,31,35H,7-8,11-12,19-20,22H2,1-3H3/t31-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide?
N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide has a molecular weight of 543.16 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(cyclobutylamino)propyl]-4-methylbenzamide is sourced from PubChem (CID 11685319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).