7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide

C19H28Cl2N4O — CID 118075243

IUPAC7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
SMILESCn1c(CCCCCCC(N)=O)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C19H28Cl2N4O/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)23-19(24)7-5-3-2-4-6-18(22)26/h8-9,14H,2-7,10-13H2,1H3,(H2,22,26)
InChIKeyBPQCRMRJCFLHTB-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.84
Rot. Bonds12

About 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide

7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide (PubChem CID 118075243) has the molecular formula C19H28Cl2N4O and a molecular weight of 399.37 g/mol. Its IUPAC name is 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide.

Molecular Properties

Compound Name7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
PubChem CID118075243
Molecular FormulaC19H28Cl2N4O
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Name7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
SMILESCn1c(CCCCCCC(N)=O)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C19H28Cl2N4O/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)23-19(24)7-5-3-2-4-6-18(22)26/h8-9,14H,2-7,10-13H2,1H3,(H2,22,26)
InChIKeyBPQCRMRJCFLHTB-UHFFFAOYSA-N
XLogP3.84
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
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
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]heptanamide
CID 142365789
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 25235228

Frequently Asked Questions

What is the IUPAC name of 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide?
The IUPAC name of 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide (CID 118075243) is 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide.
What is the SMILES notation for 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide?
The canonical SMILES for 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide is Cn1c(CCCCCCC(N)=O)nc2cc(N(CCCl)CCCl)ccc21.
What is the InChIKey of 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide?
The InChIKey is BPQCRMRJCFLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)23-19(24)7-5-3-2-4-6-18(22)26/h8-9,14H,2-7,10-13H2,1H3,(H2,22,26).
What are the key properties of 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide?
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide has a molecular weight of 399.37 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide is sourced from PubChem (CID 118075243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).