deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

C16H21Cl2N3O2 — CID 25207801

IUPACdeuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILES[2H]OC(=O)CCCc1nc2cc(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)/i/hD
InChIKeyYTKUWDBFDASYHO-DYCDLGHISA-N
MW359.28 g/mol
LogP3.26
Rot. Bonds9

About deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 25207801) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 359.28 g/mol. Its IUPAC name is deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Namedeuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID25207801
Molecular FormulaC16H21Cl2N3O2
Molecular Weight359.28 g/mol
Exact Mass358.11
IUPAC Namedeuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILES[2H]OC(=O)CCCc1nc2cc(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)/i/hD
InChIKeyYTKUWDBFDASYHO-DYCDLGHISA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 25235228
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 141379485
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 71260312

Frequently Asked Questions

What is the IUPAC name of deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 25207801) is deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is [2H]OC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C.
What is the InChIKey of deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is YTKUWDBFDASYHO-DYCDLGHISA-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)/i/hD.
What are the key properties of deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 359.28 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 25207801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).