4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid

C16H21Cl2N3O2 — CID 25235228

IUPAC4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])c1nc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)/i2D2,3D2,4D2
InChIKeyYTKUWDBFDASYHO-PWDWWLAZSA-N
MW364.31 g/mol
LogP3.26
Rot. Bonds9

About 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid (PubChem CID 25235228) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid.

Molecular Properties

Compound Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
PubChem CID25235228
Molecular FormulaC16H21Cl2N3O2
Molecular Weight364.31 g/mol
Exact Mass363.14
IUPAC Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])c1nc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)/i2D2,3D2,4D2
InChIKeyYTKUWDBFDASYHO-PWDWWLAZSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 71543132
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
2-[(2-amino-4-methylpentanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540913
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 166530191
2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540965

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid (CID 25235228) is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid.
What is the SMILES notation for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The canonical SMILES for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])c1nc2cc(N(CCCl)CCCl)ccc2n1C.
What is the InChIKey of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The InChIKey is YTKUWDBFDASYHO-PWDWWLAZSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)/i2D2,3D2,4D2.
What are the key properties of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid has a molecular weight of 364.31 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid is sourced from PubChem (CID 25235228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).