4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide

C20H28Cl2N4O2 — CID 118314753

IUPAC4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
SMILESCC(=O)C(C)NC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C20H28Cl2N4O2/c1-14(15(2)27)23-20(28)6-4-5-19-24-17-13-16(7-8-18(17)25(19)3)26(11-9-21)12-10-22/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,28)
InChIKeyPCRYTSCXHPHDAH-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.27
Rot. Bonds11

About 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide (PubChem CID 118314753) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide.

Molecular Properties

Compound Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
PubChem CID118314753
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
SMILESCC(=O)C(C)NC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C20H28Cl2N4O2/c1-14(15(2)27)23-20(28)6-4-5-19-24-17-13-16(7-8-18(17)25(19)3)26(11-9-21)12-10-22/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,28)
InChIKeyPCRYTSCXHPHDAH-UHFFFAOYSA-N
XLogP3.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]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
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 141379485
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydro-1H-isoindol-5-yl]butanamide
CID 118384166
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 175540911
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide?
The IUPAC name of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide (CID 118314753) is 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide.
What is the SMILES notation for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide?
The canonical SMILES for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide is CC(=O)C(C)NC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C.
What is the InChIKey of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide?
The InChIKey is PCRYTSCXHPHDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N4O2/c1-14(15(2)27)23-20(28)6-4-5-19-24-17-13-16(7-8-18(17)25(19)3)26(11-9-21)12-10-22/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,28).
What are the key properties of 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide?
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide has a molecular weight of 427.38 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide is sourced from PubChem (CID 118314753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).