1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol

C43H50N10O — CID 90842825

IUPAC1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol
SMILESCCCn1c(N(CC(O)CN(c2nc3ccccc3n2CCC)c2nc3ccccc3n2CCC)c2nc3ccccc3n2CCC)nc2ccccc21
InChIInChI=1S/C43H50N10O/c1-5-25-48-36-21-13-9-17-32(36)44-40(48)52(41-45-33-18-10-14-22-37(33)49(41)26-6-2)29-31(54)30-53(42-46-34-19-11-15-23-38(34)50(42)27-7-3)43-47-35-20-12-16-24-39(35)51(43)28-8-4/h9-24,31,54H,5-8,25-30H2,1-4H3
InChIKeyWZCPGBCVYJTGLS-UHFFFAOYSA-N
MW722.94 g/mol
LogP9.06
Rot. Bonds16

About 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol

1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol (PubChem CID 90842825) has the molecular formula C43H50N10O and a molecular weight of 722.94 g/mol. Its IUPAC name is 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol
PubChem CID90842825
Molecular FormulaC43H50N10O
Molecular Weight722.94 g/mol
Exact Mass722.42
IUPAC Name1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol
SMILESCCCn1c(N(CC(O)CN(c2nc3ccccc3n2CCC)c2nc3ccccc3n2CCC)c2nc3ccccc3n2CCC)nc2ccccc21
InChIInChI=1S/C43H50N10O/c1-5-25-48-36-21-13-9-17-32(36)44-40(48)52(41-45-33-18-10-14-22-37(33)49(41)26-6-2)29-31(54)30-53(42-46-34-19-11-15-23-38(34)50(42)27-7-3)43-47-35-20-12-16-24-39(35)51(43)28-8-4/h9-24,31,54H,5-8,25-30H2,1-4H3
InChIKeyWZCPGBCVYJTGLS-UHFFFAOYSA-N
XLogP9.06
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(dimethylamino)-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79754270
3-methoxy-1-(1-propylbenzimidazol-2-yl)butan-2-ol
CID 79753547
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
(R)-(4-methylphenyl)-(1-propylbenzimidazol-2-yl)methanol
CID 762129
(R)-(4-propan-2-ylphenyl)-(1-propylbenzimidazol-2-yl)methanol
CID 738052
N-[(1R)-1-(1-propylbenzimidazol-2-yl)ethyl]propanamide
CID 751155
1-(tert-butylamino)-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79757629
1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79756075
1-(1-propylbenzimidazol-2-yl)propan-1-amine
CID 43470294
3-hydroxy-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 103453160
5-methylsulfanyl-1-(1-propylbenzimidazol-2-yl)pentan-2-ol
CID 103089740
1-cyclobutyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 103170121

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol?
The IUPAC name of 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol (CID 90842825) is 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol?
The canonical SMILES for 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol is CCCn1c(N(CC(O)CN(c2nc3ccccc3n2CCC)c2nc3ccccc3n2CCC)c2nc3ccccc3n2CCC)nc2ccccc21.
What is the InChIKey of 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol?
The InChIKey is WZCPGBCVYJTGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10O/c1-5-25-48-36-21-13-9-17-32(36)44-40(48)52(41-45-33-18-10-14-22-37(33)49(41)26-6-2)29-31(54)30-53(42-46-34-19-11-15-23-38(34)50(42)27-7-3)43-47-35-20-12-16-24-39(35)51(43)28-8-4/h9-24,31,54H,5-8,25-30H2,1-4H3.
What are the key properties of 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol?
1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol has a molecular weight of 722.94 g/mol, XLogP of 9.06, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol is sourced from PubChem (CID 90842825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).