3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide

C36H36Cl4N6O4 — CID 131987037

IUPAC3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide
SMILESNC(=O)CC(NC(=O)CNCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H36Cl4N6O4/c37-27-8-1-22(15-29(27)39)19-42-20-35(50)43-31(18-34(41)49)25-5-10-33-32(17-25)44-36(46(33)21-23-2-9-28(38)30(40)16-23)24-3-6-26(7-4-24)45(11-13-47)12-14-48/h1-10,15-17,31,42,47-48H,11-14,18-21H2,(H2,41,49)(H,43,50)
InChIKeyRYRGYJWRYYITLQ-UHFFFAOYSA-N
MW758.53 g/mol
LogP5.98
Rot. Bonds16

About 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide (PubChem CID 131987037) has the molecular formula C36H36Cl4N6O4 and a molecular weight of 758.53 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide
PubChem CID131987037
Molecular FormulaC36H36Cl4N6O4
Molecular Weight758.53 g/mol
Exact Mass756.16
IUPAC Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide
SMILESNC(=O)CC(NC(=O)CNCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H36Cl4N6O4/c37-27-8-1-22(15-29(27)39)19-42-20-35(50)43-31(18-34(41)49)25-5-10-33-32(17-25)44-36(46(33)21-23-2-9-28(38)30(40)16-23)24-3-6-26(7-4-24)45(11-13-47)12-14-48/h1-10,15-17,31,42,47-48H,11-14,18-21H2,(H2,41,49)(H,43,50)
InChIKeyRYRGYJWRYYITLQ-UHFFFAOYSA-N
XLogP5.98
TPSA145.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.53
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide?
The IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide (CID 131987037) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide.
What is the SMILES notation for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide?
The canonical SMILES for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide is NC(=O)CC(NC(=O)CNCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide?
The InChIKey is RYRGYJWRYYITLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl4N6O4/c37-27-8-1-22(15-29(27)39)19-42-20-35(50)43-31(18-34(41)49)25-5-10-33-32(17-25)44-36(46(33)21-23-2-9-28(38)30(40)16-23)24-3-6-26(7-4-24)45(11-13-47)12-14-48/h1-10,15-17,31,42,47-48H,11-14,18-21H2,(H2,41,49)(H,43,50).
What are the key properties of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide?
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide has a molecular weight of 758.53 g/mol, XLogP of 5.98, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]propanamide is sourced from PubChem (CID 131987037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).