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

C32H45BCl2N4O4 — CID 142365789

IUPAC7-[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
SMILESCn1c(CCCCCCC(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C32H45BCl2N4O4/c1-31(2)32(3,4)43-33(42-31)25-14-12-24(13-15-25)23-41-37-30(40)11-9-7-6-8-10-29-36-27-22-26(16-17-28(27)38(29)5)39(20-18-34)21-19-35/h12-17,22H,6-11,18-21,23H2,1-5H3,(H,37,40)
InChIKeyCMUUMTGYBSMDJP-UHFFFAOYSA-N
MW631.45 g/mol
LogP5.90
Rot. Bonds16

About 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

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 (PubChem CID 142365789) has the molecular formula C32H45BCl2N4O4 and a molecular weight of 631.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID142365789
Molecular FormulaC32H45BCl2N4O4
Molecular Weight631.45 g/mol
Exact Mass630.29
IUPAC Name7-[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
SMILESCn1c(CCCCCCC(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2cc(N(CCCl)CCCl)ccc21
InChIInChI=1S/C32H45BCl2N4O4/c1-31(2)32(3,4)43-33(42-31)25-14-12-24(13-15-25)23-41-37-30(40)11-9-7-6-8-10-29-36-27-22-26(16-17-28(27)38(29)5)39(20-18-34)21-19-35/h12-17,22H,6-11,18-21,23H2,1-5H3,(H,37,40)
InChIKeyCMUUMTGYBSMDJP-UHFFFAOYSA-N
XLogP5.90
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.45
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
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
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
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
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
(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 166530072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CCCCCCC(=O)NOCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2cc(N(CCCl)CCCl)ccc21.
What is the InChIKey of 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?
The InChIKey is CMUUMTGYBSMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BCl2N4O4/c1-31(2)32(3,4)43-33(42-31)25-14-12-24(13-15-25)23-41-37-30(40)11-9-7-6-8-10-29-36-27-22-26(16-17-28(27)38(29)5)39(20-18-34)21-19-35/h12-17,22H,6-11,18-21,23H2,1-5H3,(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 631.45 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142365789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).