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

C16H22Cl2N4O — CID 144625916

IUPAC4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
SMILESCn1c(CCCC(N)=O)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C16H22Cl2N4O/c1-21-14-6-5-12(22(9-7-17)10-8-18)11-13(14)20-16(21)4-2-3-15(19)23/h5-6,11H,2-4,7-10H2,1H3,(H2,19,23)
InChIKeyRNHJVFHUOMKFDL-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.67
Rot. Bonds9

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

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide (PubChem CID 144625916) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
PubChem CID144625916
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
SMILESCn1c(CCCC(N)=O)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C16H22Cl2N4O/c1-21-14-6-5-12(22(9-7-17)10-8-18)11-13(14)20-16(21)4-2-3-15(19)23/h5-6,11H,2-4,7-10H2,1H3,(H2,19,23)
InChIKeyRNHJVFHUOMKFDL-UHFFFAOYSA-N
XLogP2.67
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
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
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
(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-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
(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
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 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide?
The IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide (CID 144625916) is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide.
What is the SMILES notation for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide?
The canonical SMILES for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide is Cn1c(CCCC(N)=O)nc2cc(N(CCCl)CCCl)ccc21.
What is the InChIKey of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide?
The InChIKey is RNHJVFHUOMKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N4O/c1-21-14-6-5-12(22(9-7-17)10-8-18)11-13(14)20-16(21)4-2-3-15(19)23/h5-6,11H,2-4,7-10H2,1H3,(H2,19,23).
What are the key properties of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide?
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide has a molecular weight of 357.29 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide is sourced from PubChem (CID 144625916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).