methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate

C20H28Cl2N4O3 — CID 75201852

IUPACmethyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C20H28Cl2N4O3/c1-14(20(28)29-3)23-19(27)6-4-5-18-24-16-13-15(7-8-17(16)25(18)2)26(11-9-21)12-10-22/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,27)
InChIKeyDAPXAXLZGHOCGZ-UHFFFAOYSA-N
MW443.38 g/mol
LogP2.86
Rot. Bonds11

About methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate

methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate (PubChem CID 75201852) has the molecular formula C20H28Cl2N4O3 and a molecular weight of 443.38 g/mol. Its IUPAC name is methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
PubChem CID75201852
Molecular FormulaC20H28Cl2N4O3
Molecular Weight443.38 g/mol
Exact Mass442.15
IUPAC Namemethyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C20H28Cl2N4O3/c1-14(20(28)29-3)23-19(27)6-4-5-18-24-16-13-15(7-8-17(16)25(18)2)26(11-9-21)12-10-22/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,27)
InChIKeyDAPXAXLZGHOCGZ-UHFFFAOYSA-N
XLogP2.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
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-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 141379485
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
methyl 2-[[2-amino-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 175541028
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 175540911
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate?
The IUPAC name of methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate (CID 75201852) is methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate.
What is the SMILES notation for methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate?
The canonical SMILES for methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate is COC(=O)C(C)NC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C.
What is the InChIKey of methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate?
The InChIKey is DAPXAXLZGHOCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N4O3/c1-14(20(28)29-3)23-19(27)6-4-5-18-24-16-13-15(7-8-17(16)25(18)2)26(11-9-21)12-10-22/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,27).
What are the key properties of methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate?
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate has a molecular weight of 443.38 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate is sourced from PubChem (CID 75201852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).