amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

C16H22Cl2N4O2 — CID 118182473

IUPACamino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCn1c(CCCC(=O)ON)nc2ccc(N(CCCl)CCCl)cc21
InChIInChI=1S/C16H22Cl2N4O2/c1-21-14-11-12(22(9-7-17)10-8-18)5-6-13(14)20-15(21)3-2-4-16(23)24-19/h5-6,11H,2-4,7-10,19H2,1H3
InChIKeyYGASYTYSPXEXMN-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.60
Rot. Bonds9

About amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 118182473) has the molecular formula C16H22Cl2N4O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Nameamino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID118182473
Molecular FormulaC16H22Cl2N4O2
Molecular Weight373.28 g/mol
Exact Mass372.11
IUPAC Nameamino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCn1c(CCCC(=O)ON)nc2ccc(N(CCCl)CCCl)cc21
InChIInChI=1S/C16H22Cl2N4O2/c1-21-14-11-12(22(9-7-17)10-8-18)5-6-13(14)20-15(21)3-2-4-16(23)24-19/h5-6,11H,2-4,7-10,19H2,1H3
InChIKeyYGASYTYSPXEXMN-UHFFFAOYSA-N
XLogP2.60
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 72943573
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-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 141379485
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753444
(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-[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 amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 118182473) is amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is Cn1c(CCCC(=O)ON)nc2ccc(N(CCCl)CCCl)cc21.
What is the InChIKey of amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is YGASYTYSPXEXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N4O2/c1-21-14-11-12(22(9-7-17)10-8-18)5-6-13(14)20-15(21)3-2-4-16(23)24-19/h5-6,11H,2-4,7-10,19H2,1H3.
What are the key properties of amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 373.28 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 118182473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).