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

C20H28Cl2N4O5 — CID 141379485

IUPAC4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCn1c(CCCC(=O)OCCCCO[N+](=O)[O-])nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C20H28Cl2N4O5/c1-24-18-8-7-16(25(11-9-21)12-10-22)15-17(18)23-19(24)5-4-6-20(27)30-13-2-3-14-31-26(28)29/h7-8,15H,2-6,9-14H2,1H3
InChIKeyKJUVJSNWLIBLIU-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.71
Rot. Bonds15

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

4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 141379485) has the molecular formula C20H28Cl2N4O5 and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID141379485
Molecular FormulaC20H28Cl2N4O5
Molecular Weight475.37 g/mol
Exact Mass474.14
IUPAC Name4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCn1c(CCCC(=O)OCCCCO[N+](=O)[O-])nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C20H28Cl2N4O5/c1-24-18-8-7-16(25(11-9-21)12-10-22)15-17(18)23-19(24)5-4-6-20(27)30-13-2-3-14-31-26(28)29/h7-8,15H,2-6,9-14H2,1H3
InChIKeyKJUVJSNWLIBLIU-UHFFFAOYSA-N
XLogP3.71
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
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
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 90135548
(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-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 72943573

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 141379485) is 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is Cn1c(CCCC(=O)OCCCCO[N+](=O)[O-])nc2cc(N(CCCl)CCCl)ccc21.
What is the InChIKey of 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is KJUVJSNWLIBLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N4O5/c1-24-18-8-7-16(25(11-9-21)12-10-22)15-17(18)23-19(24)5-4-6-20(27)30-13-2-3-14-31-26(28)29/h7-8,15H,2-6,9-14H2,1H3.
What are the key properties of 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 475.37 g/mol, XLogP of 3.71, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 141379485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).