4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one

C30H40Cl2N6O — CID 155064554

IUPAC4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCN1Cc2ccc(CN3CCN(C(=O)CCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)CC3)cc2C1
InChIInChI=1S/C30H40Cl2N6O/c1-34-21-24-7-6-23(18-25(24)22-34)20-36-14-16-38(17-15-36)30(39)5-3-4-29-33-27-19-26(8-9-28(27)35(29)2)37(12-10-31)13-11-32/h6-9,18-19H,3-5,10-17,20-22H2,1-2H3
InChIKeyFYESTEXVQAPHRI-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.47
Rot. Bonds11

About 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 155064554) has the molecular formula C30H40Cl2N6O and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID155064554
Molecular FormulaC30H40Cl2N6O
Molecular Weight571.60 g/mol
Exact Mass570.26
IUPAC Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCN1Cc2ccc(CN3CCN(C(=O)CCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)CC3)cc2C1
InChIInChI=1S/C30H40Cl2N6O/c1-34-21-24-7-6-23(18-25(24)22-34)20-36-14-16-38(17-15-36)30(39)5-3-4-29-33-27-19-26(8-9-28(27)35(29)2)37(12-10-31)13-11-32/h6-9,18-19H,3-5,10-17,20-22H2,1-2H3
InChIKeyFYESTEXVQAPHRI-UHFFFAOYSA-N
XLogP4.47
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one (CID 155064554) is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one is CN1Cc2ccc(CN3CCN(C(=O)CCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)CC3)cc2C1.
What is the InChIKey of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is FYESTEXVQAPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N6O/c1-34-21-24-7-6-23(18-25(24)22-34)20-36-14-16-38(17-15-36)30(39)5-3-4-29-33-27-19-26(8-9-28(27)35(29)2)37(12-10-31)13-11-32/h6-9,18-19H,3-5,10-17,20-22H2,1-2H3.
What are the key properties of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one?
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 571.60 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 155064554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).