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

C38H44Cl2N6O5 — CID 131987039

IUPAC3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide
SMILESNC(=O)CC(NCc1ccc(N(CCO)CCO)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H44Cl2N6O5/c39-32-11-3-27(21-33(32)40)25-46-36-12-6-29(22-35(36)43-38(46)28-4-9-31(10-5-28)45(15-19-49)16-20-50)34(23-37(41)51)42-24-26-1-7-30(8-2-26)44(13-17-47)14-18-48/h1-12,21-22,34,42,47-50H,13-20,23-25H2,(H2,41,51)
InChIKeyTYVATFBPALRFRK-UHFFFAOYSA-N
MW735.71 g/mol
LogP4.35
Rot. Bonds19

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

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide (PubChem CID 131987039) has the molecular formula C38H44Cl2N6O5 and a molecular weight of 735.71 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide.

Molecular Properties

Compound Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide
PubChem CID131987039
Molecular FormulaC38H44Cl2N6O5
Molecular Weight735.71 g/mol
Exact Mass734.28
IUPAC Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide
SMILESNC(=O)CC(NCc1ccc(N(CCO)CCO)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H44Cl2N6O5/c39-32-11-3-27(21-33(32)40)25-46-36-12-6-29(22-35(36)43-38(46)28-4-9-31(10-5-28)45(15-19-49)16-20-50)34(23-37(41)51)42-24-26-1-7-30(8-2-26)44(13-17-47)14-18-48/h1-12,21-22,34,42,47-50H,13-20,23-25H2,(H2,41,51)
InChIKeyTYVATFBPALRFRK-UHFFFAOYSA-N
XLogP4.35
TPSA160.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide?
The IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide (CID 131987039) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide.
What is the SMILES notation for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide?
The canonical SMILES for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide is NC(=O)CC(NCc1ccc(N(CCO)CCO)cc1)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-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide?
The InChIKey is TYVATFBPALRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N6O5/c39-32-11-3-27(21-33(32)40)25-46-36-12-6-29(22-35(36)43-38(46)28-4-9-31(10-5-28)45(15-19-49)16-20-50)34(23-37(41)51)42-24-26-1-7-30(8-2-26)44(13-17-47)14-18-48/h1-12,21-22,34,42,47-50H,13-20,23-25H2,(H2,41,51).
What are the key properties of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide?
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide has a molecular weight of 735.71 g/mol, XLogP of 4.35, 19 rotatable bonds, 6 hydrogen bond donors, and 10 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-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylamino]propanamide is sourced from PubChem (CID 131987039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).